[4-(3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]oxazin-1-yl)piperidin-1-yl]-[6-(3,4-dichloroanilino)-5-methylpyrimidin-4-yl]methanone

C24H29Cl2N5O3 — CID 78089227

IUPAC[4-(3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]oxazin-1-yl)piperidin-1-yl]-[6-(3,4-dichloroanilino)-5-methylpyrimidin-4-yl]methanone
SMILESCc1c(Nc2ccc(Cl)c(Cl)c2)ncnc1C(=O)N1CCC(N2CCOC3COCCC32)CC1
InChIInChI=1S/C24H29Cl2N5O3/c1-15-22(27-14-28-23(15)29-16-2-3-18(25)19(26)12-16)24(32)30-7-4-17(5-8-30)31-9-11-34-21-13-33-10-6-20(21)31/h2-3,12,14,17,20-21H,4-11,13H2,1H3,(H,27,28,29)
InChIKeyOHTLUPJZVAEHHG-UHFFFAOYSA-N
MW506.43 g/mol
LogP3.93
Rot. Bonds4

About [4-(3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]oxazin-1-yl)piperidin-1-yl]-[6-(3,4-dichloroanilino)-5-methylpyrimidin-4-yl]methanone

[4-(3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]oxazin-1-yl)piperidin-1-yl]-[6-(3,4-dichloroanilino)-5-methylpyrimidin-4-yl]methanone (PubChem CID 78089227) has the molecular formula C24H29Cl2N5O3 and a molecular weight of 506.43 g/mol. Its IUPAC name is [4-(3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]oxazin-1-yl)piperidin-1-yl]-[6-(3,4-dichloroanilino)-5-methylpyrimidin-4-yl]methanone.

Molecular Properties

Compound Name[4-(3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]oxazin-1-yl)piperidin-1-yl]-[6-(3,4-dichloroanilino)-5-methylpyrimidin-4-yl]methanone
PubChem CID78089227
Molecular FormulaC24H29Cl2N5O3
Molecular Weight506.43 g/mol
Exact Mass505.16
IUPAC Name[4-(3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]oxazin-1-yl)piperidin-1-yl]-[6-(3,4-dichloroanilino)-5-methylpyrimidin-4-yl]methanone
SMILESCc1c(Nc2ccc(Cl)c(Cl)c2)ncnc1C(=O)N1CCC(N2CCOC3COCCC32)CC1
InChIInChI=1S/C24H29Cl2N5O3/c1-15-22(27-14-28-23(15)29-16-2-3-18(25)19(26)12-16)24(32)30-7-4-17(5-8-30)31-9-11-34-21-13-33-10-6-20(21)31/h2-3,12,14,17,20-21H,4-11,13H2,1H3,(H,27,28,29)
InChIKeyOHTLUPJZVAEHHG-UHFFFAOYSA-N
XLogP3.93
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.43
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [4-(3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]oxazin-1-yl)piperidin-1-yl]-[6-(3,4-dichloroanilino)-5-methylpyrimidin-4-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[6-(3,4-dichloroanilino)-5-methylpyrimidin-4-yl]-[4-(5-methylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)piperidin-1-yl]methanone
CID 71502932
[4-[(4aR,8aR)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]oxazin-1-yl]piperidin-1-yl]-[2-cyclopropyl-6-[(3,4-dichlorophenyl)methyl]-5-methylpyrimidin-4-yl]methanone
CID 159079603
N'-[(2Z)-1-[4-[(4aR,8aR)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]oxazin-1-yl]piperidin-1-yl]-4-(3,4-dichloroanilino)-3-methyl-1-oxopenta-2,4-dien-2-yl]cyclopropanecarboximidamide
CID 89305034
[6-[(3,4-dichlorophenyl)methylamino]-5-methylpyrimidin-4-yl]-[4-(1,4-oxazepan-4-yl)piperidin-1-yl]methanone
CID 46834033
[5-(3,4-dichloroanilino)-4-methyl-3-pyridinyl]-[4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]methanone
CID 54755781
1-[1-[6-[2-(3,4-dichlorophenyl)ethylamino]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]pyrrolidine-3-carboxamide
CID 77453664
[6-[2-(3,4-dichlorophenyl)ethylamino]-5-methylpyrimidin-4-yl]-[4-[(3S)-3-hydroxypiperidin-1-yl]piperidin-1-yl]methanone
CID 90429274
1-[1-[6-[2-(3,4-dichlorophenyl)ethylamino]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidine-3-carboxylic acid
CID 77453600
N-[1-[1-[6-[2-(3,4-dichlorophenyl)ethylamino]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-3-yl]methanesulfonamide
CID 77453597
(4-aminopiperidin-1-yl)-[5-methyl-6-(methylamino)pyrimidin-4-yl]methanone
CID 134408091
N-[(3S)-1-[1-[6-[2-(3,4-dichlorophenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]pyrrolidin-3-yl]-N-methylmethanesulfonamide
CID 159438562
1-[1-[1-[6-[3-(3,4-dichlorophenyl)propyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]propan-1-one
CID 147567227

Frequently Asked Questions

What is the IUPAC name of [4-(3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]oxazin-1-yl)piperidin-1-yl]-[6-(3,4-dichloroanilino)-5-methylpyrimidin-4-yl]methanone?
The IUPAC name of [4-(3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]oxazin-1-yl)piperidin-1-yl]-[6-(3,4-dichloroanilino)-5-methylpyrimidin-4-yl]methanone (CID 78089227) is [4-(3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]oxazin-1-yl)piperidin-1-yl]-[6-(3,4-dichloroanilino)-5-methylpyrimidin-4-yl]methanone.
What is the SMILES notation for [4-(3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]oxazin-1-yl)piperidin-1-yl]-[6-(3,4-dichloroanilino)-5-methylpyrimidin-4-yl]methanone?
The canonical SMILES for [4-(3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]oxazin-1-yl)piperidin-1-yl]-[6-(3,4-dichloroanilino)-5-methylpyrimidin-4-yl]methanone is Cc1c(Nc2ccc(Cl)c(Cl)c2)ncnc1C(=O)N1CCC(N2CCOC3COCCC32)CC1.
What is the InChIKey of [4-(3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]oxazin-1-yl)piperidin-1-yl]-[6-(3,4-dichloroanilino)-5-methylpyrimidin-4-yl]methanone?
The InChIKey is OHTLUPJZVAEHHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29Cl2N5O3/c1-15-22(27-14-28-23(15)29-16-2-3-18(25)19(26)12-16)24(32)30-7-4-17(5-8-30)31-9-11-34-21-13-33-10-6-20(21)31/h2-3,12,14,17,20-21H,4-11,13H2,1H3,(H,27,28,29).
What are the key properties of [4-(3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]oxazin-1-yl)piperidin-1-yl]-[6-(3,4-dichloroanilino)-5-methylpyrimidin-4-yl]methanone?
[4-(3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]oxazin-1-yl)piperidin-1-yl]-[6-(3,4-dichloroanilino)-5-methylpyrimidin-4-yl]methanone has a molecular weight of 506.43 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]oxazin-1-yl)piperidin-1-yl]-[6-(3,4-dichloroanilino)-5-methylpyrimidin-4-yl]methanone is sourced from PubChem (CID 78089227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).