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

C22H30N6O2 — CID 57471964

IUPAC2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(oxan-4-yl)anilino]pyrimidine-5-carboxamide
SMILESNC(=O)c1cnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1cccc(C2CCOCC2)c1
InChIInChI=1S/C22H30N6O2/c23-18-6-1-2-7-19(18)27-22-25-13-17(20(24)29)21(28-22)26-16-5-3-4-15(12-16)14-8-10-30-11-9-14/h3-5,12-14,18-19H,1-2,6-11,23H2,(H2,24,29)(H2,25,26,27,28)/t18-,19+/m0/s1
InChIKeyXDXRHDHUHPFALC-RBUKOAKNSA-N
MW410.52 g/mol
LogP2.89
Rot. Bonds6

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

2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(oxan-4-yl)anilino]pyrimidine-5-carboxamide (PubChem CID 57471964) has the molecular formula C22H30N6O2 and a molecular weight of 410.52 g/mol. Its IUPAC name is 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(oxan-4-yl)anilino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(oxan-4-yl)anilino]pyrimidine-5-carboxamide
PubChem CID57471964
Molecular FormulaC22H30N6O2
Molecular Weight410.52 g/mol
Exact Mass410.24
IUPAC Name2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(oxan-4-yl)anilino]pyrimidine-5-carboxamide
SMILESNC(=O)c1cnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1cccc(C2CCOCC2)c1
InChIInChI=1S/C22H30N6O2/c23-18-6-1-2-7-19(18)27-22-25-13-17(20(24)29)21(28-22)26-16-5-3-4-15(12-16)14-8-10-30-11-9-14/h3-5,12-14,18-19H,1-2,6-11,23H2,(H2,24,29)(H2,25,26,27,28)/t18-,19+/m0/s1
InChIKeyXDXRHDHUHPFALC-RBUKOAKNSA-N
XLogP2.89
TPSA128.18 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 52.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(oxan-4-yl)anilino]pyrimidine-5-carboxamide?
The IUPAC name of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(oxan-4-yl)anilino]pyrimidine-5-carboxamide (CID 57471964) is 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(oxan-4-yl)anilino]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(oxan-4-yl)anilino]pyrimidine-5-carboxamide?
The canonical SMILES for 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(oxan-4-yl)anilino]pyrimidine-5-carboxamide is NC(=O)c1cnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1cccc(C2CCOCC2)c1.
What is the InChIKey of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(oxan-4-yl)anilino]pyrimidine-5-carboxamide?
The InChIKey is XDXRHDHUHPFALC-RBUKOAKNSA-N. The full InChI is InChI=1S/C22H30N6O2/c23-18-6-1-2-7-19(18)27-22-25-13-17(20(24)29)21(28-22)26-16-5-3-4-15(12-16)14-8-10-30-11-9-14/h3-5,12-14,18-19H,1-2,6-11,23H2,(H2,24,29)(H2,25,26,27,28)/t18-,19+/m0/s1.
What are the key properties of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(oxan-4-yl)anilino]pyrimidine-5-carboxamide?
2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(oxan-4-yl)anilino]pyrimidine-5-carboxamide has a molecular weight of 410.52 g/mol, XLogP of 2.89, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(oxan-4-yl)anilino]pyrimidine-5-carboxamide is sourced from PubChem (CID 57471964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).