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

C19H28F3N5O3 — CID 66575842

IUPAC4-[[(1R,3S)-3-hydroxycyclohexyl]amino]-2-[[4-(2,2,2-trifluoroethoxy)cyclohexyl]amino]pyrimidine-5-carboxamide
SMILESNC(=O)c1cnc(NC2CCC(OCC(F)(F)F)CC2)nc1N[C@@H]1CCC[C@H](O)C1
InChIInChI=1S/C19H28F3N5O3/c20-19(21,22)10-30-14-6-4-11(5-7-14)26-18-24-9-15(16(23)29)17(27-18)25-12-2-1-3-13(28)8-12/h9,11-14,28H,1-8,10H2,(H2,23,29)(H2,24,25,26,27)/t11?,12-,13+,14?/m1/s1
InChIKeyDAJFDVRFFKFMIA-DKNRTOFZSA-N
MW431.46 g/mol
LogP2.59
Rot. Bonds7

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

4-[[(1R,3S)-3-hydroxycyclohexyl]amino]-2-[[4-(2,2,2-trifluoroethoxy)cyclohexyl]amino]pyrimidine-5-carboxamide (PubChem CID 66575842) has the molecular formula C19H28F3N5O3 and a molecular weight of 431.46 g/mol. Its IUPAC name is 4-[[(1R,3S)-3-hydroxycyclohexyl]amino]-2-[[4-(2,2,2-trifluoroethoxy)cyclohexyl]amino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-[[(1R,3S)-3-hydroxycyclohexyl]amino]-2-[[4-(2,2,2-trifluoroethoxy)cyclohexyl]amino]pyrimidine-5-carboxamide
PubChem CID66575842
Molecular FormulaC19H28F3N5O3
Molecular Weight431.46 g/mol
Exact Mass431.21
IUPAC Name4-[[(1R,3S)-3-hydroxycyclohexyl]amino]-2-[[4-(2,2,2-trifluoroethoxy)cyclohexyl]amino]pyrimidine-5-carboxamide
SMILESNC(=O)c1cnc(NC2CCC(OCC(F)(F)F)CC2)nc1N[C@@H]1CCC[C@H](O)C1
InChIInChI=1S/C19H28F3N5O3/c20-19(21,22)10-30-14-6-4-11(5-7-14)26-18-24-9-15(16(23)29)17(27-18)25-12-2-1-3-13(28)8-12/h9,11-14,28H,1-8,10H2,(H2,23,29)(H2,24,25,26,27)/t11?,12-,13+,14?/m1/s1
InChIKeyDAJFDVRFFKFMIA-DKNRTOFZSA-N
XLogP2.59
TPSA122.39 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.46
LogP ≤ 52.59
H-Bond Donors ≤ 54
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-(2,2,2-trifluoroethoxy)cyclohexyl]amino]pyrimidine-5-carboxamide?
The IUPAC name of 4-[[(1R,3S)-3-hydroxycyclohexyl]amino]-2-[[4-(2,2,2-trifluoroethoxy)cyclohexyl]amino]pyrimidine-5-carboxamide (CID 66575842) is 4-[[(1R,3S)-3-hydroxycyclohexyl]amino]-2-[[4-(2,2,2-trifluoroethoxy)cyclohexyl]amino]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-[[(1R,3S)-3-hydroxycyclohexyl]amino]-2-[[4-(2,2,2-trifluoroethoxy)cyclohexyl]amino]pyrimidine-5-carboxamide?
The canonical SMILES for 4-[[(1R,3S)-3-hydroxycyclohexyl]amino]-2-[[4-(2,2,2-trifluoroethoxy)cyclohexyl]amino]pyrimidine-5-carboxamide is NC(=O)c1cnc(NC2CCC(OCC(F)(F)F)CC2)nc1N[C@@H]1CCC[C@H](O)C1.
What is the InChIKey of 4-[[(1R,3S)-3-hydroxycyclohexyl]amino]-2-[[4-(2,2,2-trifluoroethoxy)cyclohexyl]amino]pyrimidine-5-carboxamide?
The InChIKey is DAJFDVRFFKFMIA-DKNRTOFZSA-N. The full InChI is InChI=1S/C19H28F3N5O3/c20-19(21,22)10-30-14-6-4-11(5-7-14)26-18-24-9-15(16(23)29)17(27-18)25-12-2-1-3-13(28)8-12/h9,11-14,28H,1-8,10H2,(H2,23,29)(H2,24,25,26,27)/t11?,12-,13+,14?/m1/s1.
What are the key properties of 4-[[(1R,3S)-3-hydroxycyclohexyl]amino]-2-[[4-(2,2,2-trifluoroethoxy)cyclohexyl]amino]pyrimidine-5-carboxamide?
4-[[(1R,3S)-3-hydroxycyclohexyl]amino]-2-[[4-(2,2,2-trifluoroethoxy)cyclohexyl]amino]pyrimidine-5-carboxamide has a molecular weight of 431.46 g/mol, XLogP of 2.59, 7 rotatable bonds, 4 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-(2,2,2-trifluoroethoxy)cyclohexyl]amino]pyrimidine-5-carboxamide is sourced from PubChem (CID 66575842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).