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

C17H27N5O3 — CID 71237940

IUPAC4-[[(1R,3S)-3-hydroxycyclohexyl]amino]-2-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carboxamide
SMILESNC(=O)c1cnc(NC2CCC(O)CC2)nc1N[C@@H]1CCC[C@H](O)C1
InChIInChI=1S/C17H27N5O3/c18-15(25)14-9-19-17(21-10-4-6-12(23)7-5-10)22-16(14)20-11-2-1-3-13(24)8-11/h9-13,23-24H,1-8H2,(H2,18,25)(H2,19,20,21,22)/t10?,11-,12?,13+/m1/s1
InChIKeyUMDOYGFEHUBLDT-KPFVRQRISA-N
MW349.44 g/mol
LogP1.01
Rot. Bonds5

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

4-[[(1R,3S)-3-hydroxycyclohexyl]amino]-2-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carboxamide (PubChem CID 71237940) has the molecular formula C17H27N5O3 and a molecular weight of 349.44 g/mol. Its IUPAC name is 4-[[(1R,3S)-3-hydroxycyclohexyl]amino]-2-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-[[(1R,3S)-3-hydroxycyclohexyl]amino]-2-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carboxamide
PubChem CID71237940
Molecular FormulaC17H27N5O3
Molecular Weight349.44 g/mol
Exact Mass349.21
IUPAC Name4-[[(1R,3S)-3-hydroxycyclohexyl]amino]-2-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carboxamide
SMILESNC(=O)c1cnc(NC2CCC(O)CC2)nc1N[C@@H]1CCC[C@H](O)C1
InChIInChI=1S/C17H27N5O3/c18-15(25)14-9-19-17(21-10-4-6-12(23)7-5-10)22-16(14)20-11-2-1-3-13(24)8-11/h9-13,23-24H,1-8H2,(H2,18,25)(H2,19,20,21,22)/t10?,11-,12?,13+/m1/s1
InChIKeyUMDOYGFEHUBLDT-KPFVRQRISA-N
XLogP1.01
TPSA133.39 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.44
LogP ≤ 51.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1R,3S)-3-hydroxycyclohexyl]amino]-2-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carboxamide?
The IUPAC name of 4-[[(1R,3S)-3-hydroxycyclohexyl]amino]-2-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carboxamide (CID 71237940) is 4-[[(1R,3S)-3-hydroxycyclohexyl]amino]-2-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-[[(1R,3S)-3-hydroxycyclohexyl]amino]-2-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carboxamide?
The canonical SMILES for 4-[[(1R,3S)-3-hydroxycyclohexyl]amino]-2-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carboxamide is NC(=O)c1cnc(NC2CCC(O)CC2)nc1N[C@@H]1CCC[C@H](O)C1.
What is the InChIKey of 4-[[(1R,3S)-3-hydroxycyclohexyl]amino]-2-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carboxamide?
The InChIKey is UMDOYGFEHUBLDT-KPFVRQRISA-N. The full InChI is InChI=1S/C17H27N5O3/c18-15(25)14-9-19-17(21-10-4-6-12(23)7-5-10)22-16(14)20-11-2-1-3-13(24)8-11/h9-13,23-24H,1-8H2,(H2,18,25)(H2,19,20,21,22)/t10?,11-,12?,13+/m1/s1.
What are the key properties of 4-[[(1R,3S)-3-hydroxycyclohexyl]amino]-2-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carboxamide?
4-[[(1R,3S)-3-hydroxycyclohexyl]amino]-2-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carboxamide has a molecular weight of 349.44 g/mol, XLogP of 1.01, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R,3S)-3-hydroxycyclohexyl]amino]-2-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carboxamide is sourced from PubChem (CID 71237940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).