(2S,4R)-4-fluoro-1-(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)pyrrolidine-2-carboxamide

C14H19FN4O — CID 120928877

IUPAC(2S,4R)-4-fluoro-1-(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)pyrrolidine-2-carboxamide
SMILESCc1nc2c(c(N3C[C@H](F)C[C@H]3C(N)=O)n1)CCCC2
InChIInChI=1S/C14H19FN4O/c1-8-17-11-5-3-2-4-10(11)14(18-8)19-7-9(15)6-12(19)13(16)20/h9,12H,2-7H2,1H3,(H2,16,20)/t9-,12+/m1/s1
InChIKeyCBHOFBKXWMYEKE-SKDRFNHKSA-N
MW278.33 g/mol
LogP1.07
Rot. Bonds2

About (2S,4R)-4-fluoro-1-(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)pyrrolidine-2-carboxamide

(2S,4R)-4-fluoro-1-(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)pyrrolidine-2-carboxamide (PubChem CID 120928877) has the molecular formula C14H19FN4O and a molecular weight of 278.33 g/mol. Its IUPAC name is (2S,4R)-4-fluoro-1-(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-fluoro-1-(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)pyrrolidine-2-carboxamide
PubChem CID120928877
Molecular FormulaC14H19FN4O
Molecular Weight278.33 g/mol
Exact Mass278.15
IUPAC Name(2S,4R)-4-fluoro-1-(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)pyrrolidine-2-carboxamide
SMILESCc1nc2c(c(N3C[C@H](F)C[C@H]3C(N)=O)n1)CCCC2
InChIInChI=1S/C14H19FN4O/c1-8-17-11-5-3-2-4-10(11)14(18-8)19-7-9(15)6-12(19)13(16)20/h9,12H,2-7H2,1H3,(H2,16,20)/t9-,12+/m1/s1
InChIKeyCBHOFBKXWMYEKE-SKDRFNHKSA-N
XLogP1.07
TPSA72.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-fluoro-1-(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-fluoro-1-(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)pyrrolidine-2-carboxamide (CID 120928877) is (2S,4R)-4-fluoro-1-(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-fluoro-1-(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-fluoro-1-(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)pyrrolidine-2-carboxamide is Cc1nc2c(c(N3C[C@H](F)C[C@H]3C(N)=O)n1)CCCC2.
What is the InChIKey of (2S,4R)-4-fluoro-1-(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)pyrrolidine-2-carboxamide?
The InChIKey is CBHOFBKXWMYEKE-SKDRFNHKSA-N. The full InChI is InChI=1S/C14H19FN4O/c1-8-17-11-5-3-2-4-10(11)14(18-8)19-7-9(15)6-12(19)13(16)20/h9,12H,2-7H2,1H3,(H2,16,20)/t9-,12+/m1/s1.
What are the key properties of (2S,4R)-4-fluoro-1-(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)pyrrolidine-2-carboxamide?
(2S,4R)-4-fluoro-1-(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)pyrrolidine-2-carboxamide has a molecular weight of 278.33 g/mol, XLogP of 1.07, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-fluoro-1-(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 120928877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).