4-N-[(1R)-1-phenyl-2-pyrazol-1-ylethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

C19H23N7 — CID 95885220

IUPAC4-N-[(1R)-1-phenyl-2-pyrazol-1-ylethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine
SMILESNc1nc2c(c(N[C@@H](Cn3cccn3)c3ccccc3)n1)CCNCC2
InChIInChI=1S/C19H23N7/c20-19-24-16-8-11-21-10-7-15(16)18(25-19)23-17(13-26-12-4-9-22-26)14-5-2-1-3-6-14/h1-6,9,12,17,21H,7-8,10-11,13H2,(H3,20,23,24,25)/t17-/m0/s1
InChIKeyFWUOUYUBKYYLAJ-KRWDZBQOSA-N
MW349.44 g/mol
LogP1.80
Rot. Bonds5

About 4-N-[(1R)-1-phenyl-2-pyrazol-1-ylethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

4-N-[(1R)-1-phenyl-2-pyrazol-1-ylethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine (PubChem CID 95885220) has the molecular formula C19H23N7 and a molecular weight of 349.44 g/mol. Its IUPAC name is 4-N-[(1R)-1-phenyl-2-pyrazol-1-ylethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine.

Molecular Properties

Compound Name4-N-[(1R)-1-phenyl-2-pyrazol-1-ylethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine
PubChem CID95885220
Molecular FormulaC19H23N7
Molecular Weight349.44 g/mol
Exact Mass349.20
IUPAC Name4-N-[(1R)-1-phenyl-2-pyrazol-1-ylethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine
SMILESNc1nc2c(c(N[C@@H](Cn3cccn3)c3ccccc3)n1)CCNCC2
InChIInChI=1S/C19H23N7/c20-19-24-16-8-11-21-10-7-15(16)18(25-19)23-17(13-26-12-4-9-22-26)14-5-2-1-3-6-14/h1-6,9,12,17,21H,7-8,10-11,13H2,(H3,20,23,24,25)/t17-/m0/s1
InChIKeyFWUOUYUBKYYLAJ-KRWDZBQOSA-N
XLogP1.80
TPSA93.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.44
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-N-[(1R)-1-phenyl-2-pyrazol-1-ylethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine?
The IUPAC name of 4-N-[(1R)-1-phenyl-2-pyrazol-1-ylethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine (CID 95885220) is 4-N-[(1R)-1-phenyl-2-pyrazol-1-ylethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine.
What is the SMILES notation for 4-N-[(1R)-1-phenyl-2-pyrazol-1-ylethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine?
The canonical SMILES for 4-N-[(1R)-1-phenyl-2-pyrazol-1-ylethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine is Nc1nc2c(c(N[C@@H](Cn3cccn3)c3ccccc3)n1)CCNCC2.
What is the InChIKey of 4-N-[(1R)-1-phenyl-2-pyrazol-1-ylethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine?
The InChIKey is FWUOUYUBKYYLAJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H23N7/c20-19-24-16-8-11-21-10-7-15(16)18(25-19)23-17(13-26-12-4-9-22-26)14-5-2-1-3-6-14/h1-6,9,12,17,21H,7-8,10-11,13H2,(H3,20,23,24,25)/t17-/m0/s1.
What are the key properties of 4-N-[(1R)-1-phenyl-2-pyrazol-1-ylethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine?
4-N-[(1R)-1-phenyl-2-pyrazol-1-ylethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine has a molecular weight of 349.44 g/mol, XLogP of 1.80, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(1R)-1-phenyl-2-pyrazol-1-ylethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine is sourced from PubChem (CID 95885220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).