[6-[2-(3,4-dichlorophenyl)ethylamino]-5-methylpyrimidin-4-yl]-[4-[(3S)-3-hydroxypiperidin-1-yl]piperidin-1-yl]methanone

C24H31Cl2N5O2 — CID 90429274

IUPAC[6-[2-(3,4-dichlorophenyl)ethylamino]-5-methylpyrimidin-4-yl]-[4-[(3S)-3-hydroxypiperidin-1-yl]piperidin-1-yl]methanone
SMILESCc1c(NCCc2ccc(Cl)c(Cl)c2)ncnc1C(=O)N1CCC(N2CCC[C@H](O)C2)CC1
InChIInChI=1S/C24H31Cl2N5O2/c1-16-22(24(33)30-11-7-18(8-12-30)31-10-2-3-19(32)14-31)28-15-29-23(16)27-9-6-17-4-5-20(25)21(26)13-17/h4-5,13,15,18-19,32H,2-3,6-12,14H2,1H3,(H,27,28,29)/t19-/m0/s1
InChIKeyUORVLMIRIRGQSE-IBGZPJMESA-N
MW492.45 g/mol
LogP3.81
Rot. Bonds6

About [6-[2-(3,4-dichlorophenyl)ethylamino]-5-methylpyrimidin-4-yl]-[4-[(3S)-3-hydroxypiperidin-1-yl]piperidin-1-yl]methanone

[6-[2-(3,4-dichlorophenyl)ethylamino]-5-methylpyrimidin-4-yl]-[4-[(3S)-3-hydroxypiperidin-1-yl]piperidin-1-yl]methanone (PubChem CID 90429274) has the molecular formula C24H31Cl2N5O2 and a molecular weight of 492.45 g/mol. Its IUPAC name is [6-[2-(3,4-dichlorophenyl)ethylamino]-5-methylpyrimidin-4-yl]-[4-[(3S)-3-hydroxypiperidin-1-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[6-[2-(3,4-dichlorophenyl)ethylamino]-5-methylpyrimidin-4-yl]-[4-[(3S)-3-hydroxypiperidin-1-yl]piperidin-1-yl]methanone
PubChem CID90429274
Molecular FormulaC24H31Cl2N5O2
Molecular Weight492.45 g/mol
Exact Mass491.19
IUPAC Name[6-[2-(3,4-dichlorophenyl)ethylamino]-5-methylpyrimidin-4-yl]-[4-[(3S)-3-hydroxypiperidin-1-yl]piperidin-1-yl]methanone
SMILESCc1c(NCCc2ccc(Cl)c(Cl)c2)ncnc1C(=O)N1CCC(N2CCC[C@H](O)C2)CC1
InChIInChI=1S/C24H31Cl2N5O2/c1-16-22(24(33)30-11-7-18(8-12-30)31-10-2-3-19(32)14-31)28-15-29-23(16)27-9-6-17-4-5-20(25)21(26)13-17/h4-5,13,15,18-19,32H,2-3,6-12,14H2,1H3,(H,27,28,29)/t19-/m0/s1
InChIKeyUORVLMIRIRGQSE-IBGZPJMESA-N
XLogP3.81
TPSA81.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.45
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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
1-[1-[6-[2-(3,4-dichlorophenyl)ethylamino]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]pyrrolidine-3-carboxamide
CID 77453664
[6-[(3,4-dichlorophenyl)methylamino]-5-methylpyrimidin-4-yl]-[4-(1,4-oxazepan-4-yl)piperidin-1-yl]methanone
CID 46834033
N-[(3R)-1-[1-[6-[3-(3,4-dichlorophenyl)propyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-3-yl]methanesulfonamide
CID 159483147
[6-[2-(4-chloro-3-fluorophenyl)ethyl]-5-methylpyrimidin-4-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
CID 152952372
N-[(3S)-1-[1-[6-[2-(3,4-dichlorophenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]pyrrolidin-3-yl]-N-methylmethanesulfonamide
CID 159438562
N-[1-[1-[6-[2-(3,4-dichlorophenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]propane-2-sulfonamide
CID 158918075
N'-[(2Z)-4-[2-(3,4-dichlorophenyl)ethylamino]-1-[4-[(3S)-3-hydroxypiperidin-1-yl]piperidin-1-yl]-3-methyl-1-oxopenta-2,4-dien-2-yl]methanimidamide
CID 89062554
1-[1-[1-[6-[3-(3,4-dichlorophenyl)propyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]propan-1-one
CID 147567227
[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-chloro-3-fluorophenyl)-[4-[(3S)-3-hydroxypiperidin-1-yl]piperidin-1-yl]methanone
CID 95713393

Frequently Asked Questions

What is the IUPAC name of [6-[2-(3,4-dichlorophenyl)ethylamino]-5-methylpyrimidin-4-yl]-[4-[(3S)-3-hydroxypiperidin-1-yl]piperidin-1-yl]methanone?
The IUPAC name of [6-[2-(3,4-dichlorophenyl)ethylamino]-5-methylpyrimidin-4-yl]-[4-[(3S)-3-hydroxypiperidin-1-yl]piperidin-1-yl]methanone (CID 90429274) is [6-[2-(3,4-dichlorophenyl)ethylamino]-5-methylpyrimidin-4-yl]-[4-[(3S)-3-hydroxypiperidin-1-yl]piperidin-1-yl]methanone.
What is the SMILES notation for [6-[2-(3,4-dichlorophenyl)ethylamino]-5-methylpyrimidin-4-yl]-[4-[(3S)-3-hydroxypiperidin-1-yl]piperidin-1-yl]methanone?
The canonical SMILES for [6-[2-(3,4-dichlorophenyl)ethylamino]-5-methylpyrimidin-4-yl]-[4-[(3S)-3-hydroxypiperidin-1-yl]piperidin-1-yl]methanone is Cc1c(NCCc2ccc(Cl)c(Cl)c2)ncnc1C(=O)N1CCC(N2CCC[C@H](O)C2)CC1.
What is the InChIKey of [6-[2-(3,4-dichlorophenyl)ethylamino]-5-methylpyrimidin-4-yl]-[4-[(3S)-3-hydroxypiperidin-1-yl]piperidin-1-yl]methanone?
The InChIKey is UORVLMIRIRGQSE-IBGZPJMESA-N. The full InChI is InChI=1S/C24H31Cl2N5O2/c1-16-22(24(33)30-11-7-18(8-12-30)31-10-2-3-19(32)14-31)28-15-29-23(16)27-9-6-17-4-5-20(25)21(26)13-17/h4-5,13,15,18-19,32H,2-3,6-12,14H2,1H3,(H,27,28,29)/t19-/m0/s1.
What are the key properties of [6-[2-(3,4-dichlorophenyl)ethylamino]-5-methylpyrimidin-4-yl]-[4-[(3S)-3-hydroxypiperidin-1-yl]piperidin-1-yl]methanone?
[6-[2-(3,4-dichlorophenyl)ethylamino]-5-methylpyrimidin-4-yl]-[4-[(3S)-3-hydroxypiperidin-1-yl]piperidin-1-yl]methanone has a molecular weight of 492.45 g/mol, XLogP of 3.81, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[2-(3,4-dichlorophenyl)ethylamino]-5-methylpyrimidin-4-yl]-[4-[(3S)-3-hydroxypiperidin-1-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 90429274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).