2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-(1,3-oxazol-5-yl)anilino]pyrimidine-5-carboxamide

C20H23N7O2 — CID 46184136

IUPAC2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-(1,3-oxazol-5-yl)anilino]pyrimidine-5-carboxamide
SMILESNC(=O)c1cnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1ccc(-c2cnco2)cc1
InChIInChI=1S/C20H23N7O2/c21-15-3-1-2-4-16(15)26-20-24-9-14(18(22)28)19(27-20)25-13-7-5-12(6-8-13)17-10-23-11-29-17/h5-11,15-16H,1-4,21H2,(H2,22,28)(H2,24,25,26,27)/t15-,16+/m0/s1
InChIKeyYPUNJGFHDGIEDL-JKSUJKDBSA-N
MW393.45 g/mol
LogP2.66
Rot. Bonds6

About 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-(1,3-oxazol-5-yl)anilino]pyrimidine-5-carboxamide

2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-(1,3-oxazol-5-yl)anilino]pyrimidine-5-carboxamide (PubChem CID 46184136) has the molecular formula C20H23N7O2 and a molecular weight of 393.45 g/mol. Its IUPAC name is 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-(1,3-oxazol-5-yl)anilino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-(1,3-oxazol-5-yl)anilino]pyrimidine-5-carboxamide
PubChem CID46184136
Molecular FormulaC20H23N7O2
Molecular Weight393.45 g/mol
Exact Mass393.19
IUPAC Name2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-(1,3-oxazol-5-yl)anilino]pyrimidine-5-carboxamide
SMILESNC(=O)c1cnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1ccc(-c2cnco2)cc1
InChIInChI=1S/C20H23N7O2/c21-15-3-1-2-4-16(15)26-20-24-9-14(18(22)28)19(27-20)25-13-7-5-12(6-8-13)17-10-23-11-29-17/h5-11,15-16H,1-4,21H2,(H2,22,28)(H2,24,25,26,27)/t15-,16+/m0/s1
InChIKeyYPUNJGFHDGIEDL-JKSUJKDBSA-N
XLogP2.66
TPSA144.98 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 52.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-(1,3-oxazol-5-yl)anilino]pyrimidine-5-carboxamide?
The IUPAC name of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-(1,3-oxazol-5-yl)anilino]pyrimidine-5-carboxamide (CID 46184136) is 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-(1,3-oxazol-5-yl)anilino]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-(1,3-oxazol-5-yl)anilino]pyrimidine-5-carboxamide?
The canonical SMILES for 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-(1,3-oxazol-5-yl)anilino]pyrimidine-5-carboxamide is NC(=O)c1cnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1ccc(-c2cnco2)cc1.
What is the InChIKey of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-(1,3-oxazol-5-yl)anilino]pyrimidine-5-carboxamide?
The InChIKey is YPUNJGFHDGIEDL-JKSUJKDBSA-N. The full InChI is InChI=1S/C20H23N7O2/c21-15-3-1-2-4-16(15)26-20-24-9-14(18(22)28)19(27-20)25-13-7-5-12(6-8-13)17-10-23-11-29-17/h5-11,15-16H,1-4,21H2,(H2,22,28)(H2,24,25,26,27)/t15-,16+/m0/s1.
What are the key properties of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-(1,3-oxazol-5-yl)anilino]pyrimidine-5-carboxamide?
2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-(1,3-oxazol-5-yl)anilino]pyrimidine-5-carboxamide has a molecular weight of 393.45 g/mol, XLogP of 2.66, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-(1,3-oxazol-5-yl)anilino]pyrimidine-5-carboxamide is sourced from PubChem (CID 46184136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).