1,3-dimethyl-5-[4-(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)piperazin-1-yl]pyrazol-4-amine

C18H27N7 — CID 100662957

IUPAC1,3-dimethyl-5-[4-(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)piperazin-1-yl]pyrazol-4-amine
SMILESCc1nc2c(c(N3CCN(c4c(N)c(C)nn4C)CC3)n1)CCCC2
InChIInChI=1S/C18H27N7/c1-12-16(19)18(23(3)22-12)25-10-8-24(9-11-25)17-14-6-4-5-7-15(14)20-13(2)21-17/h4-11,19H2,1-3H3
InChIKeyXCXHDMVZWKXQSQ-UHFFFAOYSA-N
MW341.46 g/mol
LogP1.61
Rot. Bonds2

About 1,3-dimethyl-5-[4-(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)piperazin-1-yl]pyrazol-4-amine

1,3-dimethyl-5-[4-(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)piperazin-1-yl]pyrazol-4-amine (PubChem CID 100662957) has the molecular formula C18H27N7 and a molecular weight of 341.46 g/mol. Its IUPAC name is 1,3-dimethyl-5-[4-(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)piperazin-1-yl]pyrazol-4-amine.

Molecular Properties

Compound Name1,3-dimethyl-5-[4-(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)piperazin-1-yl]pyrazol-4-amine
PubChem CID100662957
Molecular FormulaC18H27N7
Molecular Weight341.46 g/mol
Exact Mass341.23
IUPAC Name1,3-dimethyl-5-[4-(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)piperazin-1-yl]pyrazol-4-amine
SMILESCc1nc2c(c(N3CCN(c4c(N)c(C)nn4C)CC3)n1)CCCC2
InChIInChI=1S/C18H27N7/c1-12-16(19)18(23(3)22-12)25-10-8-24(9-11-25)17-14-6-4-5-7-15(14)20-13(2)21-17/h4-11,19H2,1-3H3
InChIKeyXCXHDMVZWKXQSQ-UHFFFAOYSA-N
XLogP1.61
TPSA76.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-[4-(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)piperazin-1-yl]pyrazol-4-amine?
The IUPAC name of 1,3-dimethyl-5-[4-(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)piperazin-1-yl]pyrazol-4-amine (CID 100662957) is 1,3-dimethyl-5-[4-(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)piperazin-1-yl]pyrazol-4-amine.
What is the SMILES notation for 1,3-dimethyl-5-[4-(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)piperazin-1-yl]pyrazol-4-amine?
The canonical SMILES for 1,3-dimethyl-5-[4-(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)piperazin-1-yl]pyrazol-4-amine is Cc1nc2c(c(N3CCN(c4c(N)c(C)nn4C)CC3)n1)CCCC2.
What is the InChIKey of 1,3-dimethyl-5-[4-(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)piperazin-1-yl]pyrazol-4-amine?
The InChIKey is XCXHDMVZWKXQSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N7/c1-12-16(19)18(23(3)22-12)25-10-8-24(9-11-25)17-14-6-4-5-7-15(14)20-13(2)21-17/h4-11,19H2,1-3H3.
What are the key properties of 1,3-dimethyl-5-[4-(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)piperazin-1-yl]pyrazol-4-amine?
1,3-dimethyl-5-[4-(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)piperazin-1-yl]pyrazol-4-amine has a molecular weight of 341.46 g/mol, XLogP of 1.61, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-[4-(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)piperazin-1-yl]pyrazol-4-amine is sourced from PubChem (CID 100662957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).