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

C19H23N7 — CID 70742409

IUPAC4-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine
SMILESNc1nc2c(c(NCc3ccccc3Cn3cccn3)n1)CCNCC2
InChIInChI=1S/C19H23N7/c20-19-24-17-7-10-21-9-6-16(17)18(25-19)22-12-14-4-1-2-5-15(14)13-26-11-3-8-23-26/h1-5,8,11,21H,6-7,9-10,12-13H2,(H3,20,22,24,25)
InChIKeyVFCSLHWJMHZAHL-UHFFFAOYSA-N
MW349.44 g/mol
LogP1.60
Rot. Bonds5

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

4-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine (PubChem CID 70742409) has the molecular formula C19H23N7 and a molecular weight of 349.44 g/mol. Its IUPAC name is 4-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine.

Molecular Properties

Compound Name4-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine
PubChem CID70742409
Molecular FormulaC19H23N7
Molecular Weight349.44 g/mol
Exact Mass349.20
IUPAC Name4-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine
SMILESNc1nc2c(c(NCc3ccccc3Cn3cccn3)n1)CCNCC2
InChIInChI=1S/C19H23N7/c20-19-24-17-7-10-21-9-6-16(17)18(25-19)22-12-14-4-1-2-5-15(14)13-26-11-3-8-23-26/h1-5,8,11,21H,6-7,9-10,12-13H2,(H3,20,22,24,25)
InChIKeyVFCSLHWJMHZAHL-UHFFFAOYSA-N
XLogP1.60
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 ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine?
The IUPAC name of 4-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine (CID 70742409) is 4-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine.
What is the SMILES notation for 4-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine?
The canonical SMILES for 4-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine is Nc1nc2c(c(NCc3ccccc3Cn3cccn3)n1)CCNCC2.
What is the InChIKey of 4-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine?
The InChIKey is VFCSLHWJMHZAHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N7/c20-19-24-17-7-10-21-9-6-16(17)18(25-19)22-12-14-4-1-2-5-15(14)13-26-11-3-8-23-26/h1-5,8,11,21H,6-7,9-10,12-13H2,(H3,20,22,24,25).
What are the key properties of 4-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine?
4-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-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 1.60, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine is sourced from PubChem (CID 70742409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).