[4-(2-methoxyethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(1,3-thiazol-4-yl)methanone

C15H19N5O2S — CID 56915971

IUPAC[4-(2-methoxyethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(1,3-thiazol-4-yl)methanone
SMILESCOCCNc1ncnc2c1CCN(C(=O)c1cscn1)CC2
InChIInChI=1S/C15H19N5O2S/c1-22-7-4-16-14-11-2-5-20(6-3-12(11)17-9-18-14)15(21)13-8-23-10-19-13/h8-10H,2-7H2,1H3,(H,16,17,18)
InChIKeyRRIRGWAIXHSBGP-UHFFFAOYSA-N
MW333.42 g/mol
LogP1.23
Rot. Bonds5

About [4-(2-methoxyethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(1,3-thiazol-4-yl)methanone

[4-(2-methoxyethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(1,3-thiazol-4-yl)methanone (PubChem CID 56915971) has the molecular formula C15H19N5O2S and a molecular weight of 333.42 g/mol. Its IUPAC name is [4-(2-methoxyethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(1,3-thiazol-4-yl)methanone.

Molecular Properties

Compound Name[4-(2-methoxyethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(1,3-thiazol-4-yl)methanone
PubChem CID56915971
Molecular FormulaC15H19N5O2S
Molecular Weight333.42 g/mol
Exact Mass333.13
IUPAC Name[4-(2-methoxyethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(1,3-thiazol-4-yl)methanone
SMILESCOCCNc1ncnc2c1CCN(C(=O)c1cscn1)CC2
InChIInChI=1S/C15H19N5O2S/c1-22-7-4-16-14-11-2-5-20(6-3-12(11)17-9-18-14)15(21)13-8-23-10-19-13/h8-10H,2-7H2,1H3,(H,16,17,18)
InChIKeyRRIRGWAIXHSBGP-UHFFFAOYSA-N
XLogP1.23
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.42
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[2-amino-4-(butylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(1,3-thiazol-4-yl)methanone
CID 145980044
[2-amino-4-(butylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
CID 145990833
[2-amino-4-(butylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(2-amino-1,3-thiazol-4-yl)methanone
CID 145989284
N-(1-{2-[cyclohexyl(methyl)amino]-4-methyl-5-pyrimidinyl}ethyl)-1,3-thiazole-4-carboxamide
CID 45252143
N-allyl-2-cyclopropyl-7-(1,3-thiazol-4-ylcarbonyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
CID 56886135
N~4~-(2-methoxyethyl)-7-(1,3-thiazol-4-ylcarbonyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine
CID 56915820
N-{trans-3-[6-(3-hydroxypyrrolidin-1-yl)pyrimidin-4-yl]cyclobutyl}-2-methyl-1,3-thiazole-4-carboxamide
CID 91770332
N-[cis-3-(6-morpholin-4-ylpyrimidin-4-yl)cyclobutyl]-2-propyl-1,3-thiazole-4-carboxamide
CID 91793720
N-[3-[6-[(3S)-3-hydroxypyrrolidin-1-yl]pyrimidin-4-yl]cyclobutyl]-1,3-thiazole-4-carboxamide
CID 124755372
1-(6-Ethyl-5-fluoropyrimidin-4-yl)-4-[(2-methyl-1,3-thiazol-4-yl)carbonyl]-1,4-diazepane
CID 138382606
[4-(4-Methylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid
CID 155841754
N-methyl-4-[(4-morpholin-4-yl-5,8-dihydropyrido[3,4-d]pyrimidin-7(6H)-yl)carbonyl]-1,3-thiazol-2-amine
CID 56878582

Frequently Asked Questions

What is the IUPAC name of [4-(2-methoxyethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(1,3-thiazol-4-yl)methanone?
The IUPAC name of [4-(2-methoxyethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(1,3-thiazol-4-yl)methanone (CID 56915971) is [4-(2-methoxyethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(1,3-thiazol-4-yl)methanone.
What is the SMILES notation for [4-(2-methoxyethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(1,3-thiazol-4-yl)methanone?
The canonical SMILES for [4-(2-methoxyethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(1,3-thiazol-4-yl)methanone is COCCNc1ncnc2c1CCN(C(=O)c1cscn1)CC2.
What is the InChIKey of [4-(2-methoxyethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(1,3-thiazol-4-yl)methanone?
The InChIKey is RRIRGWAIXHSBGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5O2S/c1-22-7-4-16-14-11-2-5-20(6-3-12(11)17-9-18-14)15(21)13-8-23-10-19-13/h8-10H,2-7H2,1H3,(H,16,17,18).
What are the key properties of [4-(2-methoxyethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(1,3-thiazol-4-yl)methanone?
[4-(2-methoxyethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(1,3-thiazol-4-yl)methanone has a molecular weight of 333.42 g/mol, XLogP of 1.23, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methoxyethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(1,3-thiazol-4-yl)methanone is sourced from PubChem (CID 56915971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).