2-[[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-4-(3-methoxy-5-methylanilino)pyrimidine-5-carboxamide

C18H24N6O3 — CID 67477032

IUPAC2-[[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-4-(3-methoxy-5-methylanilino)pyrimidine-5-carboxamide
SMILESCOc1cc(C)cc(Nc2nc(N[C@@H](C(N)=O)C(C)C)ncc2C(N)=O)c1
InChIInChI=1S/C18H24N6O3/c1-9(2)14(16(20)26)23-18-21-8-13(15(19)25)17(24-18)22-11-5-10(3)6-12(7-11)27-4/h5-9,14H,1-4H3,(H2,19,25)(H2,20,26)(H2,21,22,23,24)/t14-/m1/s1
InChIKeyKQEORRMXKWBAQN-CQSZACIVSA-N
MW372.43 g/mol
LogP1.56
Rot. Bonds8

About 2-[[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-4-(3-methoxy-5-methylanilino)pyrimidine-5-carboxamide

2-[[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-4-(3-methoxy-5-methylanilino)pyrimidine-5-carboxamide (PubChem CID 67477032) has the molecular formula C18H24N6O3 and a molecular weight of 372.43 g/mol. Its IUPAC name is 2-[[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-4-(3-methoxy-5-methylanilino)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-4-(3-methoxy-5-methylanilino)pyrimidine-5-carboxamide
PubChem CID67477032
Molecular FormulaC18H24N6O3
Molecular Weight372.43 g/mol
Exact Mass372.19
IUPAC Name2-[[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-4-(3-methoxy-5-methylanilino)pyrimidine-5-carboxamide
SMILESCOc1cc(C)cc(Nc2nc(N[C@@H](C(N)=O)C(C)C)ncc2C(N)=O)c1
InChIInChI=1S/C18H24N6O3/c1-9(2)14(16(20)26)23-18-21-8-13(15(19)25)17(24-18)22-11-5-10(3)6-12(7-11)27-4/h5-9,14H,1-4H3,(H2,19,25)(H2,20,26)(H2,21,22,23,24)/t14-/m1/s1
InChIKeyKQEORRMXKWBAQN-CQSZACIVSA-N
XLogP1.56
TPSA145.25 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 51.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-4-(3-methoxy-5-methylanilino)pyrimidine-5-carboxamide?
The IUPAC name of 2-[[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-4-(3-methoxy-5-methylanilino)pyrimidine-5-carboxamide (CID 67477032) is 2-[[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-4-(3-methoxy-5-methylanilino)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-4-(3-methoxy-5-methylanilino)pyrimidine-5-carboxamide?
The canonical SMILES for 2-[[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-4-(3-methoxy-5-methylanilino)pyrimidine-5-carboxamide is COc1cc(C)cc(Nc2nc(N[C@@H](C(N)=O)C(C)C)ncc2C(N)=O)c1.
What is the InChIKey of 2-[[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-4-(3-methoxy-5-methylanilino)pyrimidine-5-carboxamide?
The InChIKey is KQEORRMXKWBAQN-CQSZACIVSA-N. The full InChI is InChI=1S/C18H24N6O3/c1-9(2)14(16(20)26)23-18-21-8-13(15(19)25)17(24-18)22-11-5-10(3)6-12(7-11)27-4/h5-9,14H,1-4H3,(H2,19,25)(H2,20,26)(H2,21,22,23,24)/t14-/m1/s1.
What are the key properties of 2-[[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-4-(3-methoxy-5-methylanilino)pyrimidine-5-carboxamide?
2-[[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-4-(3-methoxy-5-methylanilino)pyrimidine-5-carboxamide has a molecular weight of 372.43 g/mol, XLogP of 1.56, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-4-(3-methoxy-5-methylanilino)pyrimidine-5-carboxamide is sourced from PubChem (CID 67477032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).