N-[(1S)-1-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-2-ethyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

C18H27N5S — CID 95880908

IUPACN-[(1S)-1-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-2-ethyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
SMILESCCc1nc2c(c(N[C@@H](CC)c3nc(C)c(C)s3)n1)CCNCC2
InChIInChI=1S/C18H27N5S/c1-5-14(18-20-11(3)12(4)24-18)22-17-13-7-9-19-10-8-15(13)21-16(6-2)23-17/h14,19H,5-10H2,1-4H3,(H,21,22,23)/t14-/m0/s1
InChIKeyYMJBKFYDUQRDHP-AWEZNQCLSA-N
MW345.52 g/mol
LogP3.36
Rot. Bonds5

About N-[(1S)-1-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-2-ethyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

N-[(1S)-1-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-2-ethyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine (PubChem CID 95880908) has the molecular formula C18H27N5S and a molecular weight of 345.52 g/mol. Its IUPAC name is N-[(1S)-1-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-2-ethyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine.

Molecular Properties

Compound NameN-[(1S)-1-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-2-ethyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
PubChem CID95880908
Molecular FormulaC18H27N5S
Molecular Weight345.52 g/mol
Exact Mass345.20
IUPAC NameN-[(1S)-1-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-2-ethyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
SMILESCCc1nc2c(c(N[C@@H](CC)c3nc(C)c(C)s3)n1)CCNCC2
InChIInChI=1S/C18H27N5S/c1-5-14(18-20-11(3)12(4)24-18)22-17-13-7-9-19-10-8-15(13)21-16(6-2)23-17/h14,19H,5-10H2,1-4H3,(H,21,22,23)/t14-/m0/s1
InChIKeyYMJBKFYDUQRDHP-AWEZNQCLSA-N
XLogP3.36
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.52
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(1S)-1-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-2-ethyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine with MolForge

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Related Compounds

2-cyclopropyl-N-[2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
CID 56917172
2-methyl-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine dihydrochloride
CID 56895869
N-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine dihydrochloride
CID 56896547
N-[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethyl]-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
CID 56897170
N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
CID 56901872
6-propan-2-yl-4-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]pyrimidine-2,4-diamine
CID 72882505
N-ethyl-N-methyl-7-[(2-methyl-1,3-thiazol-4-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
CID 97381450
4-methyl-6-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-propan-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine
CID 97404530
6-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-propan-2-yl-2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine
CID 97515302
2-(ethoxymethyl)-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine dihydrochloride
CID 56887811
N~4~-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N~4~-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine
CID 56904387
5-butyl-6-methyl-N~4~-[2-(1,3-thiazol-4-yl)ethyl]pyrimidine-2,4-diamine
CID 72921549

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-2-ethyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The IUPAC name of N-[(1S)-1-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-2-ethyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine (CID 95880908) is N-[(1S)-1-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-2-ethyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine.
What is the SMILES notation for N-[(1S)-1-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-2-ethyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The canonical SMILES for N-[(1S)-1-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-2-ethyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine is CCc1nc2c(c(N[C@@H](CC)c3nc(C)c(C)s3)n1)CCNCC2.
What is the InChIKey of N-[(1S)-1-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-2-ethyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The InChIKey is YMJBKFYDUQRDHP-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H27N5S/c1-5-14(18-20-11(3)12(4)24-18)22-17-13-7-9-19-10-8-15(13)21-16(6-2)23-17/h14,19H,5-10H2,1-4H3,(H,21,22,23)/t14-/m0/s1.
What are the key properties of N-[(1S)-1-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-2-ethyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
N-[(1S)-1-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-2-ethyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine has a molecular weight of 345.52 g/mol, XLogP of 3.36, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-2-ethyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine is sourced from PubChem (CID 95880908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).