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

C15H21N5S — CID 56901872

IUPACN-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
SMILESCc1nc(C(C)Nc2ncnc3c2CCNCC3)c(C)s1
InChIInChI=1S/C15H21N5S/c1-9(14-10(2)21-11(3)20-14)19-15-12-4-6-16-7-5-13(12)17-8-18-15/h8-9,16H,4-7H2,1-3H3,(H,17,18,19)
InChIKeyAGVIAYCMDULWGS-UHFFFAOYSA-N
MW303.44 g/mol
LogP2.41
Rot. Bonds3

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

N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine (PubChem CID 56901872) has the molecular formula C15H21N5S and a molecular weight of 303.44 g/mol. Its IUPAC name is N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine.

Molecular Properties

Compound NameN-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
PubChem CID56901872
Molecular FormulaC15H21N5S
Molecular Weight303.44 g/mol
Exact Mass303.15
IUPAC NameN-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
SMILESCc1nc(C(C)Nc2ncnc3c2CCNCC3)c(C)s1
InChIInChI=1S/C15H21N5S/c1-9(14-10(2)21-11(3)20-14)19-15-12-4-6-16-7-5-13(12)17-8-18-15/h8-9,16H,4-7H2,1-3H3,(H,17,18,19)
InChIKeyAGVIAYCMDULWGS-UHFFFAOYSA-N
XLogP2.41
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.44
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

7-(cyclopentylmethyl)-4-N-(1,3-thiazol-2-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine
CID 56909323
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
7-(cyclopropylmethyl)-2-methyl-N-[2-(1,3-thiazol-2-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
CID 56882870
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-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
2-Methyl-4-[(4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methyl]-1,3-thiazole
CID 97515932
N,N-dimethyl-7-(1,3-thiazol-2-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
CID 97516349
N-ethyl-N-methyl-7-(1,3-thiazol-2-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
CID 97516756
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

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The IUPAC name of 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) is N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine.
What is the SMILES notation for N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The canonical SMILES for N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine is Cc1nc(C(C)Nc2ncnc3c2CCNCC3)c(C)s1.
What is the InChIKey of N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The InChIKey is AGVIAYCMDULWGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5S/c1-9(14-10(2)21-11(3)20-14)19-15-12-4-6-16-7-5-13(12)17-8-18-15/h8-9,16H,4-7H2,1-3H3,(H,17,18,19).
What are the key properties of N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine has a molecular weight of 303.44 g/mol, XLogP of 2.41, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine is sourced from PubChem (CID 56901872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).