N-methyl-2-pyridin-2-yl-N-(thiophen-3-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

C19H21N5S — CID 56881844

IUPACN-methyl-2-pyridin-2-yl-N-(thiophen-3-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
SMILESCN(Cc1ccsc1)c1nc(-c2ccccn2)nc2c1CCNCC2
InChIInChI=1S/C19H21N5S/c1-24(12-14-7-11-25-13-14)19-15-5-9-20-10-6-16(15)22-18(23-19)17-4-2-3-8-21-17/h2-4,7-8,11,13,20H,5-6,9-10,12H2,1H3
InChIKeyIVCCNAWPYZPVHD-UHFFFAOYSA-N
MW351.48 g/mol
LogP2.92
Rot. Bonds4

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

N-methyl-2-pyridin-2-yl-N-(thiophen-3-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine (PubChem CID 56881844) has the molecular formula C19H21N5S and a molecular weight of 351.48 g/mol. Its IUPAC name is N-methyl-2-pyridin-2-yl-N-(thiophen-3-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine.

Molecular Properties

Compound NameN-methyl-2-pyridin-2-yl-N-(thiophen-3-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
PubChem CID56881844
Molecular FormulaC19H21N5S
Molecular Weight351.48 g/mol
Exact Mass351.15
IUPAC NameN-methyl-2-pyridin-2-yl-N-(thiophen-3-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
SMILESCN(Cc1ccsc1)c1nc(-c2ccccn2)nc2c1CCNCC2
InChIInChI=1S/C19H21N5S/c1-24(12-14-7-11-25-13-14)19-15-5-9-20-10-6-16(15)22-18(23-19)17-4-2-3-8-21-17/h2-4,7-8,11,13,20H,5-6,9-10,12H2,1H3
InChIKeyIVCCNAWPYZPVHD-UHFFFAOYSA-N
XLogP2.92
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.48
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-methyl-2-pyridin-2-yl-N-(thiophen-3-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The IUPAC name of N-methyl-2-pyridin-2-yl-N-(thiophen-3-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine (CID 56881844) is N-methyl-2-pyridin-2-yl-N-(thiophen-3-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine.
What is the SMILES notation for N-methyl-2-pyridin-2-yl-N-(thiophen-3-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The canonical SMILES for N-methyl-2-pyridin-2-yl-N-(thiophen-3-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine is CN(Cc1ccsc1)c1nc(-c2ccccn2)nc2c1CCNCC2.
What is the InChIKey of N-methyl-2-pyridin-2-yl-N-(thiophen-3-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The InChIKey is IVCCNAWPYZPVHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5S/c1-24(12-14-7-11-25-13-14)19-15-5-9-20-10-6-16(15)22-18(23-19)17-4-2-3-8-21-17/h2-4,7-8,11,13,20H,5-6,9-10,12H2,1H3.
What are the key properties of N-methyl-2-pyridin-2-yl-N-(thiophen-3-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
N-methyl-2-pyridin-2-yl-N-(thiophen-3-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine has a molecular weight of 351.48 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-pyridin-2-yl-N-(thiophen-3-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine is sourced from PubChem (CID 56881844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).