2-[[4-(difluoromethoxy)cyclohexyl]amino]-4-[[(1R,3S)-3-hydroxycyclohexyl]amino]pyrimidine-5-carboxylic acid

C18H26F2N4O4 — CID 71237464

IUPAC2-[[4-(difluoromethoxy)cyclohexyl]amino]-4-[[(1R,3S)-3-hydroxycyclohexyl]amino]pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cnc(NC2CCC(OC(F)F)CC2)nc1N[C@@H]1CCC[C@H](O)C1
InChIInChI=1S/C18H26F2N4O4/c19-17(20)28-13-6-4-10(5-7-13)23-18-21-9-14(16(26)27)15(24-18)22-11-2-1-3-12(25)8-11/h9-13,17,25H,1-8H2,(H,26,27)(H2,21,22,23,24)/t10?,11-,12+,13?/m1/s1
InChIKeyKMLKHOGYIHJUAN-QBHFIFKDSA-N
MW400.43 g/mol
LogP2.85
Rot. Bonds7

About 2-[[4-(difluoromethoxy)cyclohexyl]amino]-4-[[(1R,3S)-3-hydroxycyclohexyl]amino]pyrimidine-5-carboxylic acid

2-[[4-(difluoromethoxy)cyclohexyl]amino]-4-[[(1R,3S)-3-hydroxycyclohexyl]amino]pyrimidine-5-carboxylic acid (PubChem CID 71237464) has the molecular formula C18H26F2N4O4 and a molecular weight of 400.43 g/mol. Its IUPAC name is 2-[[4-(difluoromethoxy)cyclohexyl]amino]-4-[[(1R,3S)-3-hydroxycyclohexyl]amino]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-[[4-(difluoromethoxy)cyclohexyl]amino]-4-[[(1R,3S)-3-hydroxycyclohexyl]amino]pyrimidine-5-carboxylic acid
PubChem CID71237464
Molecular FormulaC18H26F2N4O4
Molecular Weight400.43 g/mol
Exact Mass400.19
IUPAC Name2-[[4-(difluoromethoxy)cyclohexyl]amino]-4-[[(1R,3S)-3-hydroxycyclohexyl]amino]pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cnc(NC2CCC(OC(F)F)CC2)nc1N[C@@H]1CCC[C@H](O)C1
InChIInChI=1S/C18H26F2N4O4/c19-17(20)28-13-6-4-10(5-7-13)23-18-21-9-14(16(26)27)15(24-18)22-11-2-1-3-12(25)8-11/h9-13,17,25H,1-8H2,(H,26,27)(H2,21,22,23,24)/t10?,11-,12+,13?/m1/s1
InChIKeyKMLKHOGYIHJUAN-QBHFIFKDSA-N
XLogP2.85
TPSA116.60 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 52.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(difluoromethoxy)cyclohexyl]amino]-4-[[(1R,3S)-3-hydroxycyclohexyl]amino]pyrimidine-5-carboxylic acid?
The IUPAC name of 2-[[4-(difluoromethoxy)cyclohexyl]amino]-4-[[(1R,3S)-3-hydroxycyclohexyl]amino]pyrimidine-5-carboxylic acid (CID 71237464) is 2-[[4-(difluoromethoxy)cyclohexyl]amino]-4-[[(1R,3S)-3-hydroxycyclohexyl]amino]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-[[4-(difluoromethoxy)cyclohexyl]amino]-4-[[(1R,3S)-3-hydroxycyclohexyl]amino]pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-[[4-(difluoromethoxy)cyclohexyl]amino]-4-[[(1R,3S)-3-hydroxycyclohexyl]amino]pyrimidine-5-carboxylic acid is O=C(O)c1cnc(NC2CCC(OC(F)F)CC2)nc1N[C@@H]1CCC[C@H](O)C1.
What is the InChIKey of 2-[[4-(difluoromethoxy)cyclohexyl]amino]-4-[[(1R,3S)-3-hydroxycyclohexyl]amino]pyrimidine-5-carboxylic acid?
The InChIKey is KMLKHOGYIHJUAN-QBHFIFKDSA-N. The full InChI is InChI=1S/C18H26F2N4O4/c19-17(20)28-13-6-4-10(5-7-13)23-18-21-9-14(16(26)27)15(24-18)22-11-2-1-3-12(25)8-11/h9-13,17,25H,1-8H2,(H,26,27)(H2,21,22,23,24)/t10?,11-,12+,13?/m1/s1.
What are the key properties of 2-[[4-(difluoromethoxy)cyclohexyl]amino]-4-[[(1R,3S)-3-hydroxycyclohexyl]amino]pyrimidine-5-carboxylic acid?
2-[[4-(difluoromethoxy)cyclohexyl]amino]-4-[[(1R,3S)-3-hydroxycyclohexyl]amino]pyrimidine-5-carboxylic acid has a molecular weight of 400.43 g/mol, XLogP of 2.85, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(difluoromethoxy)cyclohexyl]amino]-4-[[(1R,3S)-3-hydroxycyclohexyl]amino]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 71237464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).