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

C18H22N4 — CID 56909048

IUPACN-(2,3-dihydro-1H-inden-2-yl)-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
SMILESCc1nc2c(c(NC3Cc4ccccc4C3)n1)CCNCC2
InChIInChI=1S/C18H22N4/c1-12-20-17-7-9-19-8-6-16(17)18(21-12)22-15-10-13-4-2-3-5-14(13)11-15/h2-5,15,19H,6-11H2,1H3,(H,20,21,22)
InChIKeyCEYRUUCQBWBZLV-UHFFFAOYSA-N
MW294.40 g/mol
LogP2.05
Rot. Bonds2

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

N-(2,3-dihydro-1H-inden-2-yl)-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine (PubChem CID 56909048) has the molecular formula C18H22N4 and a molecular weight of 294.40 g/mol. Its IUPAC name is N-(2,3-dihydro-1H-inden-2-yl)-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine.

Molecular Properties

Compound NameN-(2,3-dihydro-1H-inden-2-yl)-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
PubChem CID56909048
Molecular FormulaC18H22N4
Molecular Weight294.40 g/mol
Exact Mass294.18
IUPAC NameN-(2,3-dihydro-1H-inden-2-yl)-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
SMILESCc1nc2c(c(NC3Cc4ccccc4C3)n1)CCNCC2
InChIInChI=1S/C18H22N4/c1-12-20-17-7-9-19-8-6-16(17)18(21-12)22-15-10-13-4-2-3-5-14(13)11-15/h2-5,15,19H,6-11H2,1H3,(H,20,21,22)
InChIKeyCEYRUUCQBWBZLV-UHFFFAOYSA-N
XLogP2.05
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1H-inden-2-yl)-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The IUPAC name of N-(2,3-dihydro-1H-inden-2-yl)-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine (CID 56909048) is N-(2,3-dihydro-1H-inden-2-yl)-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine.
What is the SMILES notation for N-(2,3-dihydro-1H-inden-2-yl)-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The canonical SMILES for N-(2,3-dihydro-1H-inden-2-yl)-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine is Cc1nc2c(c(NC3Cc4ccccc4C3)n1)CCNCC2.
What is the InChIKey of N-(2,3-dihydro-1H-inden-2-yl)-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The InChIKey is CEYRUUCQBWBZLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4/c1-12-20-17-7-9-19-8-6-16(17)18(21-12)22-15-10-13-4-2-3-5-14(13)11-15/h2-5,15,19H,6-11H2,1H3,(H,20,21,22).
What are the key properties of N-(2,3-dihydro-1H-inden-2-yl)-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
N-(2,3-dihydro-1H-inden-2-yl)-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine has a molecular weight of 294.40 g/mol, XLogP of 2.05, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1H-inden-2-yl)-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine is sourced from PubChem (CID 56909048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).