(4R,5S)-1-methyl-4-(5,6,7,8-tetrahydroquinazolin-4-ylamino)-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one

C19H26N6O — CID 128967312

IUPAC(4R,5S)-1-methyl-4-(5,6,7,8-tetrahydroquinazolin-4-ylamino)-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one
SMILESCc1nn(C)c(C)c1[C@H]1[C@H](Nc2ncnc3c2CCCC3)CC(=O)N1C
InChIInChI=1S/C19H26N6O/c1-11-17(12(2)25(4)23-11)18-15(9-16(26)24(18)3)22-19-13-7-5-6-8-14(13)20-10-21-19/h10,15,18H,5-9H2,1-4H3,(H,20,21,22)/t15-,18-/m1/s1
InChIKeyJXASKUGPJSEWKL-CRAIPNDOSA-N
MW354.46 g/mol
LogP2.09
Rot. Bonds3

About (4R,5S)-1-methyl-4-(5,6,7,8-tetrahydroquinazolin-4-ylamino)-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one

(4R,5S)-1-methyl-4-(5,6,7,8-tetrahydroquinazolin-4-ylamino)-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one (PubChem CID 128967312) has the molecular formula C19H26N6O and a molecular weight of 354.46 g/mol. Its IUPAC name is (4R,5S)-1-methyl-4-(5,6,7,8-tetrahydroquinazolin-4-ylamino)-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one.

Molecular Properties

Compound Name(4R,5S)-1-methyl-4-(5,6,7,8-tetrahydroquinazolin-4-ylamino)-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one
PubChem CID128967312
Molecular FormulaC19H26N6O
Molecular Weight354.46 g/mol
Exact Mass354.22
IUPAC Name(4R,5S)-1-methyl-4-(5,6,7,8-tetrahydroquinazolin-4-ylamino)-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one
SMILESCc1nn(C)c(C)c1[C@H]1[C@H](Nc2ncnc3c2CCCC3)CC(=O)N1C
InChIInChI=1S/C19H26N6O/c1-11-17(12(2)25(4)23-11)18-15(9-16(26)24(18)3)22-19-13-7-5-6-8-14(13)20-10-21-19/h10,15,18H,5-9H2,1-4H3,(H,20,21,22)/t15-,18-/m1/s1
InChIKeyJXASKUGPJSEWKL-CRAIPNDOSA-N
XLogP2.09
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.46
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4R,5S)-1-methyl-4-(5,6,7,8-tetrahydroquinazolin-4-ylamino)-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one?
The IUPAC name of (4R,5S)-1-methyl-4-(5,6,7,8-tetrahydroquinazolin-4-ylamino)-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one (CID 128967312) is (4R,5S)-1-methyl-4-(5,6,7,8-tetrahydroquinazolin-4-ylamino)-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one.
What is the SMILES notation for (4R,5S)-1-methyl-4-(5,6,7,8-tetrahydroquinazolin-4-ylamino)-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one?
The canonical SMILES for (4R,5S)-1-methyl-4-(5,6,7,8-tetrahydroquinazolin-4-ylamino)-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one is Cc1nn(C)c(C)c1[C@H]1[C@H](Nc2ncnc3c2CCCC3)CC(=O)N1C.
What is the InChIKey of (4R,5S)-1-methyl-4-(5,6,7,8-tetrahydroquinazolin-4-ylamino)-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one?
The InChIKey is JXASKUGPJSEWKL-CRAIPNDOSA-N. The full InChI is InChI=1S/C19H26N6O/c1-11-17(12(2)25(4)23-11)18-15(9-16(26)24(18)3)22-19-13-7-5-6-8-14(13)20-10-21-19/h10,15,18H,5-9H2,1-4H3,(H,20,21,22)/t15-,18-/m1/s1.
What are the key properties of (4R,5S)-1-methyl-4-(5,6,7,8-tetrahydroquinazolin-4-ylamino)-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one?
(4R,5S)-1-methyl-4-(5,6,7,8-tetrahydroquinazolin-4-ylamino)-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one has a molecular weight of 354.46 g/mol, XLogP of 2.09, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-1-methyl-4-(5,6,7,8-tetrahydroquinazolin-4-ylamino)-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one is sourced from PubChem (CID 128967312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).