2-[[(3S,4S)-4-aminooxan-3-yl]amino]-4-(3-methylanilino)pyrimidine-5-carboxamide

C17H22N6O2 — CID 56679796

IUPAC2-[[(3S,4S)-4-aminooxan-3-yl]amino]-4-(3-methylanilino)pyrimidine-5-carboxamide
SMILESCc1cccc(Nc2nc(N[C@@H]3COCC[C@@H]3N)ncc2C(N)=O)c1
InChIInChI=1S/C17H22N6O2/c1-10-3-2-4-11(7-10)21-16-12(15(19)24)8-20-17(23-16)22-14-9-25-6-5-13(14)18/h2-4,7-8,13-14H,5-6,9,18H2,1H3,(H2,19,24)(H2,20,21,22,23)/t13-,14+/m0/s1
InChIKeyFHLNQSNSBXXNGY-UONOGXRCSA-N
MW342.40 g/mol
LogP1.16
Rot. Bonds5

About 2-[[(3S,4S)-4-aminooxan-3-yl]amino]-4-(3-methylanilino)pyrimidine-5-carboxamide

2-[[(3S,4S)-4-aminooxan-3-yl]amino]-4-(3-methylanilino)pyrimidine-5-carboxamide (PubChem CID 56679796) has the molecular formula C17H22N6O2 and a molecular weight of 342.40 g/mol. Its IUPAC name is 2-[[(3S,4S)-4-aminooxan-3-yl]amino]-4-(3-methylanilino)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[[(3S,4S)-4-aminooxan-3-yl]amino]-4-(3-methylanilino)pyrimidine-5-carboxamide
PubChem CID56679796
Molecular FormulaC17H22N6O2
Molecular Weight342.40 g/mol
Exact Mass342.18
IUPAC Name2-[[(3S,4S)-4-aminooxan-3-yl]amino]-4-(3-methylanilino)pyrimidine-5-carboxamide
SMILESCc1cccc(Nc2nc(N[C@@H]3COCC[C@@H]3N)ncc2C(N)=O)c1
InChIInChI=1S/C17H22N6O2/c1-10-3-2-4-11(7-10)21-16-12(15(19)24)8-20-17(23-16)22-14-9-25-6-5-13(14)18/h2-4,7-8,13-14H,5-6,9,18H2,1H3,(H2,19,24)(H2,20,21,22,23)/t13-,14+/m0/s1
InChIKeyFHLNQSNSBXXNGY-UONOGXRCSA-N
XLogP1.16
TPSA128.18 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 51.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3S,4S)-4-aminooxan-3-yl]amino]-4-(3-methylanilino)pyrimidine-5-carboxamide?
The IUPAC name of 2-[[(3S,4S)-4-aminooxan-3-yl]amino]-4-(3-methylanilino)pyrimidine-5-carboxamide (CID 56679796) is 2-[[(3S,4S)-4-aminooxan-3-yl]amino]-4-(3-methylanilino)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[[(3S,4S)-4-aminooxan-3-yl]amino]-4-(3-methylanilino)pyrimidine-5-carboxamide?
The canonical SMILES for 2-[[(3S,4S)-4-aminooxan-3-yl]amino]-4-(3-methylanilino)pyrimidine-5-carboxamide is Cc1cccc(Nc2nc(N[C@@H]3COCC[C@@H]3N)ncc2C(N)=O)c1.
What is the InChIKey of 2-[[(3S,4S)-4-aminooxan-3-yl]amino]-4-(3-methylanilino)pyrimidine-5-carboxamide?
The InChIKey is FHLNQSNSBXXNGY-UONOGXRCSA-N. The full InChI is InChI=1S/C17H22N6O2/c1-10-3-2-4-11(7-10)21-16-12(15(19)24)8-20-17(23-16)22-14-9-25-6-5-13(14)18/h2-4,7-8,13-14H,5-6,9,18H2,1H3,(H2,19,24)(H2,20,21,22,23)/t13-,14+/m0/s1.
What are the key properties of 2-[[(3S,4S)-4-aminooxan-3-yl]amino]-4-(3-methylanilino)pyrimidine-5-carboxamide?
2-[[(3S,4S)-4-aminooxan-3-yl]amino]-4-(3-methylanilino)pyrimidine-5-carboxamide has a molecular weight of 342.40 g/mol, XLogP of 1.16, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S,4S)-4-aminooxan-3-yl]amino]-4-(3-methylanilino)pyrimidine-5-carboxamide is sourced from PubChem (CID 56679796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).