N-(2-indol-1-ylethyl)-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

C19H23N5 — CID 50975842

IUPACN-(2-indol-1-ylethyl)-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
SMILESCc1nc2c(c(NCCn3ccc4ccccc43)n1)CCNCC2
InChIInChI=1S/C19H23N5/c1-14-22-17-7-10-20-9-6-16(17)19(23-14)21-11-13-24-12-8-15-4-2-3-5-18(15)24/h2-5,8,12,20H,6-7,9-11,13H2,1H3,(H,21,22,23)
InChIKeyDRSSPWMMDROGRO-UHFFFAOYSA-N
MW321.43 g/mol
LogP2.54
Rot. Bonds4

About N-(2-indol-1-ylethyl)-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

N-(2-indol-1-ylethyl)-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine (PubChem CID 50975842) has the molecular formula C19H23N5 and a molecular weight of 321.43 g/mol. Its IUPAC name is N-(2-indol-1-ylethyl)-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine.

Molecular Properties

Compound NameN-(2-indol-1-ylethyl)-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
PubChem CID50975842
Molecular FormulaC19H23N5
Molecular Weight321.43 g/mol
Exact Mass321.20
IUPAC NameN-(2-indol-1-ylethyl)-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
SMILESCc1nc2c(c(NCCn3ccc4ccccc43)n1)CCNCC2
InChIInChI=1S/C19H23N5/c1-14-22-17-7-10-20-9-6-16(17)19(23-14)21-11-13-24-12-8-15-4-2-3-5-18(15)24/h2-5,8,12,20H,6-7,9-11,13H2,1H3,(H,21,22,23)
InChIKeyDRSSPWMMDROGRO-UHFFFAOYSA-N
XLogP2.54
TPSA54.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.43
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2-indol-1-ylethyl)-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The IUPAC name of N-(2-indol-1-ylethyl)-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine (CID 50975842) is N-(2-indol-1-ylethyl)-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine.
What is the SMILES notation for N-(2-indol-1-ylethyl)-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The canonical SMILES for N-(2-indol-1-ylethyl)-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine is Cc1nc2c(c(NCCn3ccc4ccccc43)n1)CCNCC2.
What is the InChIKey of N-(2-indol-1-ylethyl)-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The InChIKey is DRSSPWMMDROGRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5/c1-14-22-17-7-10-20-9-6-16(17)19(23-14)21-11-13-24-12-8-15-4-2-3-5-18(15)24/h2-5,8,12,20H,6-7,9-11,13H2,1H3,(H,21,22,23).
What are the key properties of N-(2-indol-1-ylethyl)-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
N-(2-indol-1-ylethyl)-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine has a molecular weight of 321.43 g/mol, XLogP of 2.54, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-indol-1-ylethyl)-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine is sourced from PubChem (CID 50975842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).