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

C15H22N6 — CID 70735195

IUPACN-[1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
SMILESCc1cc(CC(C)Nc2ncnc3c2CCNCC3)n[nH]1
InChIInChI=1S/C15H22N6/c1-10(7-12-8-11(2)20-21-12)19-15-13-3-5-16-6-4-14(13)17-9-18-15/h8-10,16H,3-7H2,1-2H3,(H,20,21)(H,17,18,19)
InChIKeyZIXNTJURCIPFCN-UHFFFAOYSA-N
MW286.38 g/mol
LogP1.24
Rot. Bonds4

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

N-[1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine (PubChem CID 70735195) has the molecular formula C15H22N6 and a molecular weight of 286.38 g/mol. Its IUPAC name is N-[1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine.

Molecular Properties

Compound NameN-[1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
PubChem CID70735195
Molecular FormulaC15H22N6
Molecular Weight286.38 g/mol
Exact Mass286.19
IUPAC NameN-[1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
SMILESCc1cc(CC(C)Nc2ncnc3c2CCNCC3)n[nH]1
InChIInChI=1S/C15H22N6/c1-10(7-12-8-11(2)20-21-12)19-15-13-3-5-16-6-4-14(13)17-9-18-15/h8-10,16H,3-7H2,1-2H3,(H,20,21)(H,17,18,19)
InChIKeyZIXNTJURCIPFCN-UHFFFAOYSA-N
XLogP1.24
TPSA78.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The IUPAC name of N-[1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine (CID 70735195) is N-[1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine.
What is the SMILES notation for N-[1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The canonical SMILES for N-[1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine is Cc1cc(CC(C)Nc2ncnc3c2CCNCC3)n[nH]1.
What is the InChIKey of N-[1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The InChIKey is ZIXNTJURCIPFCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N6/c1-10(7-12-8-11(2)20-21-12)19-15-13-3-5-16-6-4-14(13)17-9-18-15/h8-10,16H,3-7H2,1-2H3,(H,20,21)(H,17,18,19).
What are the key properties of N-[1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
N-[1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine has a molecular weight of 286.38 g/mol, XLogP of 1.24, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine is sourced from PubChem (CID 70735195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).