N-(2-cyclopropyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine

C19H25N5S — CID 56913323

IUPACN-(2-cyclopropyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
SMILESCc1nc2c(s1)CCCC2Nc1nc(C2CC2)nc2c1CCNCC2
InChIInChI=1S/C19H25N5S/c1-11-21-17-15(3-2-4-16(17)25-11)23-19-13-7-9-20-10-8-14(13)22-18(24-19)12-5-6-12/h12,15,20H,2-10H2,1H3,(H,22,23,24)
InChIKeyKMOZDYCGFGFCMN-UHFFFAOYSA-N
MW355.51 g/mol
LogP3.30
Rot. Bonds3

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

N-(2-cyclopropyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine (PubChem CID 56913323) has the molecular formula C19H25N5S and a molecular weight of 355.51 g/mol. Its IUPAC name is N-(2-cyclopropyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine.

Molecular Properties

Compound NameN-(2-cyclopropyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
PubChem CID56913323
Molecular FormulaC19H25N5S
Molecular Weight355.51 g/mol
Exact Mass355.18
IUPAC NameN-(2-cyclopropyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
SMILESCc1nc2c(s1)CCCC2Nc1nc(C2CC2)nc2c1CCNCC2
InChIInChI=1S/C19H25N5S/c1-11-21-17-15(3-2-4-16(17)25-11)23-19-13-7-9-20-10-8-14(13)22-18(24-19)12-5-6-12/h12,15,20H,2-10H2,1H3,(H,22,23,24)
InChIKeyKMOZDYCGFGFCMN-UHFFFAOYSA-N
XLogP3.30
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.51
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-(2-cyclopropyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(2-cyclopropyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine?
The IUPAC name of N-(2-cyclopropyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine (CID 56913323) is N-(2-cyclopropyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine.
What is the SMILES notation for N-(2-cyclopropyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine?
The canonical SMILES for N-(2-cyclopropyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine is Cc1nc2c(s1)CCCC2Nc1nc(C2CC2)nc2c1CCNCC2.
What is the InChIKey of N-(2-cyclopropyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine?
The InChIKey is KMOZDYCGFGFCMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5S/c1-11-21-17-15(3-2-4-16(17)25-11)23-19-13-7-9-20-10-8-14(13)22-18(24-19)12-5-6-12/h12,15,20H,2-10H2,1H3,(H,22,23,24).
What are the key properties of N-(2-cyclopropyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine?
N-(2-cyclopropyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine has a molecular weight of 355.51 g/mol, XLogP of 3.30, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyclopropyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine is sourced from PubChem (CID 56913323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).