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

C17H21N5 — CID 56881625

IUPAC4-N-(2,3-dihydro-1H-inden-2-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine
SMILESNc1nc2c(c(NC3Cc4ccccc4C3)n1)CCNCC2
InChIInChI=1S/C17H21N5/c18-17-21-15-6-8-19-7-5-14(15)16(22-17)20-13-9-11-3-1-2-4-12(11)10-13/h1-4,13,19H,5-10H2,(H3,18,20,21,22)
InChIKeyHYUPEEXLQIGTLQ-UHFFFAOYSA-N
MW295.39 g/mol
LogP1.33
Rot. Bonds2

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

4-N-(2,3-dihydro-1H-inden-2-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine (PubChem CID 56881625) has the molecular formula C17H21N5 and a molecular weight of 295.39 g/mol. Its IUPAC name is 4-N-(2,3-dihydro-1H-inden-2-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine.

Molecular Properties

Compound Name4-N-(2,3-dihydro-1H-inden-2-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine
PubChem CID56881625
Molecular FormulaC17H21N5
Molecular Weight295.39 g/mol
Exact Mass295.18
IUPAC Name4-N-(2,3-dihydro-1H-inden-2-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine
SMILESNc1nc2c(c(NC3Cc4ccccc4C3)n1)CCNCC2
InChIInChI=1S/C17H21N5/c18-17-21-15-6-8-19-7-5-14(15)16(22-17)20-13-9-11-3-1-2-4-12(11)10-13/h1-4,13,19H,5-10H2,(H3,18,20,21,22)
InChIKeyHYUPEEXLQIGTLQ-UHFFFAOYSA-N
XLogP1.33
TPSA75.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.39
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-N-(2,3-dihydro-1H-inden-2-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine?
The IUPAC name of 4-N-(2,3-dihydro-1H-inden-2-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine (CID 56881625) is 4-N-(2,3-dihydro-1H-inden-2-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine.
What is the SMILES notation for 4-N-(2,3-dihydro-1H-inden-2-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine?
The canonical SMILES for 4-N-(2,3-dihydro-1H-inden-2-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine is Nc1nc2c(c(NC3Cc4ccccc4C3)n1)CCNCC2.
What is the InChIKey of 4-N-(2,3-dihydro-1H-inden-2-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine?
The InChIKey is HYUPEEXLQIGTLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5/c18-17-21-15-6-8-19-7-5-14(15)16(22-17)20-13-9-11-3-1-2-4-12(11)10-13/h1-4,13,19H,5-10H2,(H3,18,20,21,22).
What are the key properties of 4-N-(2,3-dihydro-1H-inden-2-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine?
4-N-(2,3-dihydro-1H-inden-2-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine has a molecular weight of 295.39 g/mol, XLogP of 1.33, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2,3-dihydro-1H-inden-2-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine is sourced from PubChem (CID 56881625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).