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

C18H21N5OS — CID 56886135

IUPAC[2-cyclopropyl-4-(prop-2-enylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(1,3-thiazol-4-yl)methanone
SMILESC=CCNc1nc(C2CC2)nc2c1CCN(C(=O)c1cscn1)CC2
InChIInChI=1S/C18H21N5OS/c1-2-7-19-17-13-5-8-23(18(24)15-10-25-11-20-15)9-6-14(13)21-16(22-17)12-3-4-12/h2,10-12H,1,3-9H2,(H,19,21,22)
InChIKeyOVIGQAUKKGESDM-UHFFFAOYSA-N
MW355.47 g/mol
LogP2.65
Rot. Bonds5

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

[2-cyclopropyl-4-(prop-2-enylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(1,3-thiazol-4-yl)methanone (PubChem CID 56886135) has the molecular formula C18H21N5OS and a molecular weight of 355.47 g/mol. Its IUPAC name is [2-cyclopropyl-4-(prop-2-enylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(1,3-thiazol-4-yl)methanone.

Molecular Properties

Compound Name[2-cyclopropyl-4-(prop-2-enylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(1,3-thiazol-4-yl)methanone
PubChem CID56886135
Molecular FormulaC18H21N5OS
Molecular Weight355.47 g/mol
Exact Mass355.15
IUPAC Name[2-cyclopropyl-4-(prop-2-enylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(1,3-thiazol-4-yl)methanone
SMILESC=CCNc1nc(C2CC2)nc2c1CCN(C(=O)c1cscn1)CC2
InChIInChI=1S/C18H21N5OS/c1-2-7-19-17-13-5-8-23(18(24)15-10-25-11-20-15)9-6-14(13)21-16(22-17)12-3-4-12/h2,10-12H,1,3-9H2,(H,19,21,22)
InChIKeyOVIGQAUKKGESDM-UHFFFAOYSA-N
XLogP2.65
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.47
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-7-(cyclopropylcarbonyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine
CID 56865157
2-(Methylamino)-1-[3-[2-methyl-6-[(4-methyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]azetidin-1-yl]ethanone
CID 95842864
N-(2-methoxyethyl)-7-(1,3-thiazol-4-ylcarbonyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
CID 56915971
N-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-5-yl]-2-propyl-1,3-thiazole-4-carboxamide
CID 72874872
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-[cis-3-(6-morpholin-4-ylpyrimidin-4-yl)cyclobutyl]-2-propyl-1,3-thiazole-4-carboxamide
CID 91793720
N-[(2S)-1-[4-[2-[4-amino-6-methyl-2-(trifluoromethyl)pyrimidin-5-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl]-2-methyl-1,3-thiazole-4-carboxamide
CID 122632312
N-[1-[4-[2-[4-amino-6-methyl-2-(trifluoromethyl)pyrimidin-5-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl]-2-methyl-1,3-thiazole-4-carboxamide
CID 134364198

Frequently Asked Questions

What is the IUPAC name of [2-cyclopropyl-4-(prop-2-enylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(1,3-thiazol-4-yl)methanone?
The IUPAC name of [2-cyclopropyl-4-(prop-2-enylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(1,3-thiazol-4-yl)methanone (CID 56886135) is [2-cyclopropyl-4-(prop-2-enylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(1,3-thiazol-4-yl)methanone.
What is the SMILES notation for [2-cyclopropyl-4-(prop-2-enylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(1,3-thiazol-4-yl)methanone?
The canonical SMILES for [2-cyclopropyl-4-(prop-2-enylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(1,3-thiazol-4-yl)methanone is C=CCNc1nc(C2CC2)nc2c1CCN(C(=O)c1cscn1)CC2.
What is the InChIKey of [2-cyclopropyl-4-(prop-2-enylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(1,3-thiazol-4-yl)methanone?
The InChIKey is OVIGQAUKKGESDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5OS/c1-2-7-19-17-13-5-8-23(18(24)15-10-25-11-20-15)9-6-14(13)21-16(22-17)12-3-4-12/h2,10-12H,1,3-9H2,(H,19,21,22).
What are the key properties of [2-cyclopropyl-4-(prop-2-enylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(1,3-thiazol-4-yl)methanone?
[2-cyclopropyl-4-(prop-2-enylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(1,3-thiazol-4-yl)methanone has a molecular weight of 355.47 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-cyclopropyl-4-(prop-2-enylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(1,3-thiazol-4-yl)methanone is sourced from PubChem (CID 56886135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).