2-[(4-hydroxycyclohexyl)amino]-8-(2,2,2-trifluoroethyl)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one

C14H18F3N5O2 — CID 154348589

IUPAC2-[(4-hydroxycyclohexyl)amino]-8-(2,2,2-trifluoroethyl)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one
SMILESO=C1NCc2cnc(NC3CCC(O)CC3)nc2N1CC(F)(F)F
InChIInChI=1S/C14H18F3N5O2/c15-14(16,17)7-22-11-8(6-19-13(22)24)5-18-12(21-11)20-9-1-3-10(23)4-2-9/h5,9-10,23H,1-4,6-7H2,(H,19,24)(H,18,20,21)
InChIKeyXDCZQKCLKKXOKV-UHFFFAOYSA-N
MW345.33 g/mol
LogP1.78
Rot. Bonds3

About 2-[(4-hydroxycyclohexyl)amino]-8-(2,2,2-trifluoroethyl)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one

2-[(4-hydroxycyclohexyl)amino]-8-(2,2,2-trifluoroethyl)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one (PubChem CID 154348589) has the molecular formula C14H18F3N5O2 and a molecular weight of 345.33 g/mol. Its IUPAC name is 2-[(4-hydroxycyclohexyl)amino]-8-(2,2,2-trifluoroethyl)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name2-[(4-hydroxycyclohexyl)amino]-8-(2,2,2-trifluoroethyl)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one
PubChem CID154348589
Molecular FormulaC14H18F3N5O2
Molecular Weight345.33 g/mol
Exact Mass345.14
IUPAC Name2-[(4-hydroxycyclohexyl)amino]-8-(2,2,2-trifluoroethyl)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one
SMILESO=C1NCc2cnc(NC3CCC(O)CC3)nc2N1CC(F)(F)F
InChIInChI=1S/C14H18F3N5O2/c15-14(16,17)7-22-11-8(6-19-13(22)24)5-18-12(21-11)20-9-1-3-10(23)4-2-9/h5,9-10,23H,1-4,6-7H2,(H,19,24)(H,18,20,21)
InChIKeyXDCZQKCLKKXOKV-UHFFFAOYSA-N
XLogP1.78
TPSA90.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.33
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-(butylamino)-N-[1-(3-fluoropropyl)piperidin-4-yl]-4-{[(1r,4r)-4-hydroxycyclohexyl]amino}pyrimidine-5-carboxamide
CID 156612911
2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-(1-propan-2-ylpiperidin-4-yl)pyrimidine-5-carboxamide
CID 72793255
2-(butylamino)-N-[1-(2-fluoroethyl)piperidin-4-yl]-4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carboxamide
CID 168270631
2-(butylamino)-N-[1-(3-(18F)fluoropropyl)piperidin-4-yl]-4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carboxamide
CID 168276852
(4-Aminopiperidin-1-yl)-[2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]methanone
CID 72793254
2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-(1-methylpiperidin-4-yl)pyrimidine-5-carboxamide
CID 117849562
4-[[2-[(4-Hydroxycyclohexyl)amino]-5-methylpyrimidin-4-yl]amino]cyclohexan-1-ol
CID 75512521
4-[[2-[(4-Hydroxycyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexan-1-ol
CID 11856531
4-[(3,3-Difluorocyclobutyl)amino]-2-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carbonitrile
CID 71237627
2-[2-(difluoromethoxy)ethylamino]-4-[(4-hydroxycyclohexyl)amino]-N-[(3S)-piperidin-3-yl]pyrimidine-5-carboxamide
CID 137379970
2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-4-[(4-hydroxycyclohexyl)amino]-N-piperidin-4-ylpyrimidine-5-carboxamide
CID 137379979
N-(4,4-difluorocyclohexyl)-4-[(4-hydroxycyclohexyl)amino]-2-(2-hydroxyethylamino)pyrimidine-5-carboxamide
CID 137399649

Frequently Asked Questions

What is the IUPAC name of 2-[(4-hydroxycyclohexyl)amino]-8-(2,2,2-trifluoroethyl)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one?
The IUPAC name of 2-[(4-hydroxycyclohexyl)amino]-8-(2,2,2-trifluoroethyl)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one (CID 154348589) is 2-[(4-hydroxycyclohexyl)amino]-8-(2,2,2-trifluoroethyl)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 2-[(4-hydroxycyclohexyl)amino]-8-(2,2,2-trifluoroethyl)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one?
The canonical SMILES for 2-[(4-hydroxycyclohexyl)amino]-8-(2,2,2-trifluoroethyl)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one is O=C1NCc2cnc(NC3CCC(O)CC3)nc2N1CC(F)(F)F.
What is the InChIKey of 2-[(4-hydroxycyclohexyl)amino]-8-(2,2,2-trifluoroethyl)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one?
The InChIKey is XDCZQKCLKKXOKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N5O2/c15-14(16,17)7-22-11-8(6-19-13(22)24)5-18-12(21-11)20-9-1-3-10(23)4-2-9/h5,9-10,23H,1-4,6-7H2,(H,19,24)(H,18,20,21).
What are the key properties of 2-[(4-hydroxycyclohexyl)amino]-8-(2,2,2-trifluoroethyl)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one?
2-[(4-hydroxycyclohexyl)amino]-8-(2,2,2-trifluoroethyl)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one has a molecular weight of 345.33 g/mol, XLogP of 1.78, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-hydroxycyclohexyl)amino]-8-(2,2,2-trifluoroethyl)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 154348589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).