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

C14H20N6S — CID 56880021

IUPAC4-[2-[(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]ethyl]-1,3-thiazol-2-amine
SMILESCc1nc2c(c(NCCc3csc(N)n3)n1)CCNCC2
InChIInChI=1S/C14H20N6S/c1-9-18-12-4-6-16-5-3-11(12)13(19-9)17-7-2-10-8-21-14(15)20-10/h8,16H,2-7H2,1H3,(H2,15,20)(H,17,18,19)
InChIKeyKFQZXQAVKQKCLI-UHFFFAOYSA-N
MW304.42 g/mol
LogP1.17
Rot. Bonds4

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

4-[2-[(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]ethyl]-1,3-thiazol-2-amine (PubChem CID 56880021) has the molecular formula C14H20N6S and a molecular weight of 304.42 g/mol. Its IUPAC name is 4-[2-[(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]ethyl]-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-[2-[(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]ethyl]-1,3-thiazol-2-amine
PubChem CID56880021
Molecular FormulaC14H20N6S
Molecular Weight304.42 g/mol
Exact Mass304.15
IUPAC Name4-[2-[(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]ethyl]-1,3-thiazol-2-amine
SMILESCc1nc2c(c(NCCc3csc(N)n3)n1)CCNCC2
InChIInChI=1S/C14H20N6S/c1-9-18-12-4-6-16-5-3-11(12)13(19-9)17-7-2-10-8-21-14(15)20-10/h8,16H,2-7H2,1H3,(H2,15,20)(H,17,18,19)
InChIKeyKFQZXQAVKQKCLI-UHFFFAOYSA-N
XLogP1.17
TPSA88.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]ethyl]-1,3-thiazol-2-amine?
The IUPAC name of 4-[2-[(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]ethyl]-1,3-thiazol-2-amine (CID 56880021) is 4-[2-[(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]ethyl]-1,3-thiazol-2-amine.
What is the SMILES notation for 4-[2-[(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]ethyl]-1,3-thiazol-2-amine?
The canonical SMILES for 4-[2-[(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]ethyl]-1,3-thiazol-2-amine is Cc1nc2c(c(NCCc3csc(N)n3)n1)CCNCC2.
What is the InChIKey of 4-[2-[(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]ethyl]-1,3-thiazol-2-amine?
The InChIKey is KFQZXQAVKQKCLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N6S/c1-9-18-12-4-6-16-5-3-11(12)13(19-9)17-7-2-10-8-21-14(15)20-10/h8,16H,2-7H2,1H3,(H2,15,20)(H,17,18,19).
What are the key properties of 4-[2-[(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]ethyl]-1,3-thiazol-2-amine?
4-[2-[(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]ethyl]-1,3-thiazol-2-amine has a molecular weight of 304.42 g/mol, XLogP of 1.17, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]ethyl]-1,3-thiazol-2-amine is sourced from PubChem (CID 56880021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).