2-[[4-(dimethylcarbamoyl)cyclohexyl]amino]-4-[[(1R,3S)-3-hydroxycyclohexyl]amino]pyrimidine-5-carboxamide

C20H32N6O3 — CID 66575841

IUPAC2-[[4-(dimethylcarbamoyl)cyclohexyl]amino]-4-[[(1R,3S)-3-hydroxycyclohexyl]amino]pyrimidine-5-carboxamide
SMILESCN(C)C(=O)C1CCC(Nc2ncc(C(N)=O)c(N[C@@H]3CCC[C@H](O)C3)n2)CC1
InChIInChI=1S/C20H32N6O3/c1-26(2)19(29)12-6-8-13(9-7-12)24-20-22-11-16(17(21)28)18(25-20)23-14-4-3-5-15(27)10-14/h11-15,27H,3-10H2,1-2H3,(H2,21,28)(H2,22,23,24,25)/t12?,13?,14-,15+/m1/s1
InChIKeyOXOYAHPJYHJLDJ-CVSAEHQPSA-N
MW404.52 g/mol
LogP1.35
Rot. Bonds6

About 2-[[4-(dimethylcarbamoyl)cyclohexyl]amino]-4-[[(1R,3S)-3-hydroxycyclohexyl]amino]pyrimidine-5-carboxamide

2-[[4-(dimethylcarbamoyl)cyclohexyl]amino]-4-[[(1R,3S)-3-hydroxycyclohexyl]amino]pyrimidine-5-carboxamide (PubChem CID 66575841) has the molecular formula C20H32N6O3 and a molecular weight of 404.52 g/mol. Its IUPAC name is 2-[[4-(dimethylcarbamoyl)cyclohexyl]amino]-4-[[(1R,3S)-3-hydroxycyclohexyl]amino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[[4-(dimethylcarbamoyl)cyclohexyl]amino]-4-[[(1R,3S)-3-hydroxycyclohexyl]amino]pyrimidine-5-carboxamide
PubChem CID66575841
Molecular FormulaC20H32N6O3
Molecular Weight404.52 g/mol
Exact Mass404.25
IUPAC Name2-[[4-(dimethylcarbamoyl)cyclohexyl]amino]-4-[[(1R,3S)-3-hydroxycyclohexyl]amino]pyrimidine-5-carboxamide
SMILESCN(C)C(=O)C1CCC(Nc2ncc(C(N)=O)c(N[C@@H]3CCC[C@H](O)C3)n2)CC1
InChIInChI=1S/C20H32N6O3/c1-26(2)19(29)12-6-8-13(9-7-12)24-20-22-11-16(17(21)28)18(25-20)23-14-4-3-5-15(27)10-14/h11-15,27H,3-10H2,1-2H3,(H2,21,28)(H2,22,23,24,25)/t12?,13?,14-,15+/m1/s1
InChIKeyOXOYAHPJYHJLDJ-CVSAEHQPSA-N
XLogP1.35
TPSA133.47 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.52
LogP ≤ 51.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(dimethylcarbamoyl)cyclohexyl]amino]-4-[[(1R,3S)-3-hydroxycyclohexyl]amino]pyrimidine-5-carboxamide?
The IUPAC name of 2-[[4-(dimethylcarbamoyl)cyclohexyl]amino]-4-[[(1R,3S)-3-hydroxycyclohexyl]amino]pyrimidine-5-carboxamide (CID 66575841) is 2-[[4-(dimethylcarbamoyl)cyclohexyl]amino]-4-[[(1R,3S)-3-hydroxycyclohexyl]amino]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[[4-(dimethylcarbamoyl)cyclohexyl]amino]-4-[[(1R,3S)-3-hydroxycyclohexyl]amino]pyrimidine-5-carboxamide?
The canonical SMILES for 2-[[4-(dimethylcarbamoyl)cyclohexyl]amino]-4-[[(1R,3S)-3-hydroxycyclohexyl]amino]pyrimidine-5-carboxamide is CN(C)C(=O)C1CCC(Nc2ncc(C(N)=O)c(N[C@@H]3CCC[C@H](O)C3)n2)CC1.
What is the InChIKey of 2-[[4-(dimethylcarbamoyl)cyclohexyl]amino]-4-[[(1R,3S)-3-hydroxycyclohexyl]amino]pyrimidine-5-carboxamide?
The InChIKey is OXOYAHPJYHJLDJ-CVSAEHQPSA-N. The full InChI is InChI=1S/C20H32N6O3/c1-26(2)19(29)12-6-8-13(9-7-12)24-20-22-11-16(17(21)28)18(25-20)23-14-4-3-5-15(27)10-14/h11-15,27H,3-10H2,1-2H3,(H2,21,28)(H2,22,23,24,25)/t12?,13?,14-,15+/m1/s1.
What are the key properties of 2-[[4-(dimethylcarbamoyl)cyclohexyl]amino]-4-[[(1R,3S)-3-hydroxycyclohexyl]amino]pyrimidine-5-carboxamide?
2-[[4-(dimethylcarbamoyl)cyclohexyl]amino]-4-[[(1R,3S)-3-hydroxycyclohexyl]amino]pyrimidine-5-carboxamide has a molecular weight of 404.52 g/mol, XLogP of 1.35, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(dimethylcarbamoyl)cyclohexyl]amino]-4-[[(1R,3S)-3-hydroxycyclohexyl]amino]pyrimidine-5-carboxamide is sourced from PubChem (CID 66575841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).