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

C19H22N6 — CID 56882032

IUPACN-[[1-(3-methylphenyl)pyrazol-4-yl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
SMILESCc1cccc(-n2cc(CNc3ncnc4c3CCNCC4)cn2)c1
InChIInChI=1S/C19H22N6/c1-14-3-2-4-16(9-14)25-12-15(11-24-25)10-21-19-17-5-7-20-8-6-18(17)22-13-23-19/h2-4,9,11-13,20H,5-8,10H2,1H3,(H,21,22,23)
InChIKeyODQCKINDLYYQKU-UHFFFAOYSA-N
MW334.43 g/mol
LogP2.27
Rot. Bonds4

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

N-[[1-(3-methylphenyl)pyrazol-4-yl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine (PubChem CID 56882032) has the molecular formula C19H22N6 and a molecular weight of 334.43 g/mol. Its IUPAC name is N-[[1-(3-methylphenyl)pyrazol-4-yl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine.

Molecular Properties

Compound NameN-[[1-(3-methylphenyl)pyrazol-4-yl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
PubChem CID56882032
Molecular FormulaC19H22N6
Molecular Weight334.43 g/mol
Exact Mass334.19
IUPAC NameN-[[1-(3-methylphenyl)pyrazol-4-yl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
SMILESCc1cccc(-n2cc(CNc3ncnc4c3CCNCC4)cn2)c1
InChIInChI=1S/C19H22N6/c1-14-3-2-4-16(9-14)25-12-15(11-24-25)10-21-19-17-5-7-20-8-6-18(17)22-13-23-19/h2-4,9,11-13,20H,5-8,10H2,1H3,(H,21,22,23)
InChIKeyODQCKINDLYYQKU-UHFFFAOYSA-N
XLogP2.27
TPSA67.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.43
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(3-methylphenyl)pyrazol-4-yl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The IUPAC name of N-[[1-(3-methylphenyl)pyrazol-4-yl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine (CID 56882032) is N-[[1-(3-methylphenyl)pyrazol-4-yl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine.
What is the SMILES notation for N-[[1-(3-methylphenyl)pyrazol-4-yl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The canonical SMILES for N-[[1-(3-methylphenyl)pyrazol-4-yl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine is Cc1cccc(-n2cc(CNc3ncnc4c3CCNCC4)cn2)c1.
What is the InChIKey of N-[[1-(3-methylphenyl)pyrazol-4-yl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The InChIKey is ODQCKINDLYYQKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6/c1-14-3-2-4-16(9-14)25-12-15(11-24-25)10-21-19-17-5-7-20-8-6-18(17)22-13-23-19/h2-4,9,11-13,20H,5-8,10H2,1H3,(H,21,22,23).
What are the key properties of N-[[1-(3-methylphenyl)pyrazol-4-yl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
N-[[1-(3-methylphenyl)pyrazol-4-yl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine has a molecular weight of 334.43 g/mol, XLogP of 2.27, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(3-methylphenyl)pyrazol-4-yl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine is sourced from PubChem (CID 56882032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).