2-(furan-2-yl)-7-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine

C18H21N5OS — CID 56904015

IUPAC2-(furan-2-yl)-7-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
SMILESCc1nc(CNc2nc(-c3ccco3)nc3c2CCN(C)CC3)cs1
InChIInChI=1S/C18H21N5OS/c1-12-20-13(11-25-12)10-19-17-14-5-7-23(2)8-6-15(14)21-18(22-17)16-4-3-9-24-16/h3-4,9,11H,5-8,10H2,1-2H3,(H,19,21,22)
InChIKeyIUGIFBUDZHMEEL-UHFFFAOYSA-N
MW355.47 g/mol
LogP3.14
Rot. Bonds4

About 2-(furan-2-yl)-7-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine

2-(furan-2-yl)-7-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine (PubChem CID 56904015) has the molecular formula C18H21N5OS and a molecular weight of 355.47 g/mol. Its IUPAC name is 2-(furan-2-yl)-7-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine.

Molecular Properties

Compound Name2-(furan-2-yl)-7-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
PubChem CID56904015
Molecular FormulaC18H21N5OS
Molecular Weight355.47 g/mol
Exact Mass355.15
IUPAC Name2-(furan-2-yl)-7-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
SMILESCc1nc(CNc2nc(-c3ccco3)nc3c2CCN(C)CC3)cs1
InChIInChI=1S/C18H21N5OS/c1-12-20-13(11-25-12)10-19-17-14-5-7-23(2)8-6-15(14)21-18(22-17)16-4-3-9-24-16/h3-4,9,11H,5-8,10H2,1-2H3,(H,19,21,22)
InChIKeyIUGIFBUDZHMEEL-UHFFFAOYSA-N
XLogP3.14
TPSA67.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.47
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(furan-2-yl)-7-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
The IUPAC name of 2-(furan-2-yl)-7-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine (CID 56904015) is 2-(furan-2-yl)-7-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine.
What is the SMILES notation for 2-(furan-2-yl)-7-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
The canonical SMILES for 2-(furan-2-yl)-7-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine is Cc1nc(CNc2nc(-c3ccco3)nc3c2CCN(C)CC3)cs1.
What is the InChIKey of 2-(furan-2-yl)-7-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
The InChIKey is IUGIFBUDZHMEEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5OS/c1-12-20-13(11-25-12)10-19-17-14-5-7-23(2)8-6-15(14)21-18(22-17)16-4-3-9-24-16/h3-4,9,11H,5-8,10H2,1-2H3,(H,19,21,22).
What are the key properties of 2-(furan-2-yl)-7-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
2-(furan-2-yl)-7-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine has a molecular weight of 355.47 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(furan-2-yl)-7-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine is sourced from PubChem (CID 56904015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).