2-[[(3R,4R)-3-aminooxan-4-yl]amino]-4-(4-methoxyanilino)pyrimidine-5-carboxamide

C17H22N6O3 — CID 56666238

IUPAC2-[[(3R,4R)-3-aminooxan-4-yl]amino]-4-(4-methoxyanilino)pyrimidine-5-carboxamide
SMILESCOc1ccc(Nc2nc(N[C@@H]3CCOC[C@@H]3N)ncc2C(N)=O)cc1
InChIInChI=1S/C17H22N6O3/c1-25-11-4-2-10(3-5-11)21-16-12(15(19)24)8-20-17(23-16)22-14-6-7-26-9-13(14)18/h2-5,8,13-14H,6-7,9,18H2,1H3,(H2,19,24)(H2,20,21,22,23)/t13-,14+/m0/s1
InChIKeyGFFNRPFLOPELKU-UONOGXRCSA-N
MW358.40 g/mol
LogP0.86
Rot. Bonds6

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

2-[[(3R,4R)-3-aminooxan-4-yl]amino]-4-(4-methoxyanilino)pyrimidine-5-carboxamide (PubChem CID 56666238) has the molecular formula C17H22N6O3 and a molecular weight of 358.40 g/mol. Its IUPAC name is 2-[[(3R,4R)-3-aminooxan-4-yl]amino]-4-(4-methoxyanilino)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[[(3R,4R)-3-aminooxan-4-yl]amino]-4-(4-methoxyanilino)pyrimidine-5-carboxamide
PubChem CID56666238
Molecular FormulaC17H22N6O3
Molecular Weight358.40 g/mol
Exact Mass358.18
IUPAC Name2-[[(3R,4R)-3-aminooxan-4-yl]amino]-4-(4-methoxyanilino)pyrimidine-5-carboxamide
SMILESCOc1ccc(Nc2nc(N[C@@H]3CCOC[C@@H]3N)ncc2C(N)=O)cc1
InChIInChI=1S/C17H22N6O3/c1-25-11-4-2-10(3-5-11)21-16-12(15(19)24)8-20-17(23-16)22-14-6-7-26-9-13(14)18/h2-5,8,13-14H,6-7,9,18H2,1H3,(H2,19,24)(H2,20,21,22,23)/t13-,14+/m0/s1
InChIKeyGFFNRPFLOPELKU-UONOGXRCSA-N
XLogP0.86
TPSA137.41 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 50.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3R,4R)-3-aminooxan-4-yl]amino]-4-(4-methoxyanilino)pyrimidine-5-carboxamide?
The IUPAC name of 2-[[(3R,4R)-3-aminooxan-4-yl]amino]-4-(4-methoxyanilino)pyrimidine-5-carboxamide (CID 56666238) is 2-[[(3R,4R)-3-aminooxan-4-yl]amino]-4-(4-methoxyanilino)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[[(3R,4R)-3-aminooxan-4-yl]amino]-4-(4-methoxyanilino)pyrimidine-5-carboxamide?
The canonical SMILES for 2-[[(3R,4R)-3-aminooxan-4-yl]amino]-4-(4-methoxyanilino)pyrimidine-5-carboxamide is COc1ccc(Nc2nc(N[C@@H]3CCOC[C@@H]3N)ncc2C(N)=O)cc1.
What is the InChIKey of 2-[[(3R,4R)-3-aminooxan-4-yl]amino]-4-(4-methoxyanilino)pyrimidine-5-carboxamide?
The InChIKey is GFFNRPFLOPELKU-UONOGXRCSA-N. The full InChI is InChI=1S/C17H22N6O3/c1-25-11-4-2-10(3-5-11)21-16-12(15(19)24)8-20-17(23-16)22-14-6-7-26-9-13(14)18/h2-5,8,13-14H,6-7,9,18H2,1H3,(H2,19,24)(H2,20,21,22,23)/t13-,14+/m0/s1.
What are the key properties of 2-[[(3R,4R)-3-aminooxan-4-yl]amino]-4-(4-methoxyanilino)pyrimidine-5-carboxamide?
2-[[(3R,4R)-3-aminooxan-4-yl]amino]-4-(4-methoxyanilino)pyrimidine-5-carboxamide has a molecular weight of 358.40 g/mol, XLogP of 0.86, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3R,4R)-3-aminooxan-4-yl]amino]-4-(4-methoxyanilino)pyrimidine-5-carboxamide is sourced from PubChem (CID 56666238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).