2-[[4-(2,2-difluoropropoxy)pyrimidin-5-yl]methylamino]-4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carbonitrile

C19H23F2N7O2 — CID 118179355

IUPAC2-[[4-(2,2-difluoropropoxy)pyrimidin-5-yl]methylamino]-4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carbonitrile
SMILESCC(F)(F)COc1ncncc1CNc1ncc(C#N)c(NC2CCC(O)CC2)n1
InChIInChI=1S/C19H23F2N7O2/c1-19(20,21)10-30-17-13(7-23-11-26-17)9-25-18-24-8-12(6-22)16(28-18)27-14-2-4-15(29)5-3-14/h7-8,11,14-15,29H,2-5,9-10H2,1H3,(H2,24,25,27,28)
InChIKeyOQJZSUIWCMFWJF-UHFFFAOYSA-N
MW419.44 g/mol
LogP2.50
Rot. Bonds8

About 2-[[4-(2,2-difluoropropoxy)pyrimidin-5-yl]methylamino]-4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carbonitrile

2-[[4-(2,2-difluoropropoxy)pyrimidin-5-yl]methylamino]-4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carbonitrile (PubChem CID 118179355) has the molecular formula C19H23F2N7O2 and a molecular weight of 419.44 g/mol. Its IUPAC name is 2-[[4-(2,2-difluoropropoxy)pyrimidin-5-yl]methylamino]-4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[[4-(2,2-difluoropropoxy)pyrimidin-5-yl]methylamino]-4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carbonitrile
PubChem CID118179355
Molecular FormulaC19H23F2N7O2
Molecular Weight419.44 g/mol
Exact Mass419.19
IUPAC Name2-[[4-(2,2-difluoropropoxy)pyrimidin-5-yl]methylamino]-4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carbonitrile
SMILESCC(F)(F)COc1ncncc1CNc1ncc(C#N)c(NC2CCC(O)CC2)n1
InChIInChI=1S/C19H23F2N7O2/c1-19(20,21)10-30-17-13(7-23-11-26-17)9-25-18-24-8-12(6-22)16(28-18)27-14-2-4-15(29)5-3-14/h7-8,11,14-15,29H,2-5,9-10H2,1H3,(H2,24,25,27,28)
InChIKeyOQJZSUIWCMFWJF-UHFFFAOYSA-N
XLogP2.50
TPSA128.87 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.44
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2,2-difluoropropoxy)pyrimidin-5-yl]methylamino]-4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carbonitrile?
The IUPAC name of 2-[[4-(2,2-difluoropropoxy)pyrimidin-5-yl]methylamino]-4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carbonitrile (CID 118179355) is 2-[[4-(2,2-difluoropropoxy)pyrimidin-5-yl]methylamino]-4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[[4-(2,2-difluoropropoxy)pyrimidin-5-yl]methylamino]-4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[[4-(2,2-difluoropropoxy)pyrimidin-5-yl]methylamino]-4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carbonitrile is CC(F)(F)COc1ncncc1CNc1ncc(C#N)c(NC2CCC(O)CC2)n1.
What is the InChIKey of 2-[[4-(2,2-difluoropropoxy)pyrimidin-5-yl]methylamino]-4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carbonitrile?
The InChIKey is OQJZSUIWCMFWJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F2N7O2/c1-19(20,21)10-30-17-13(7-23-11-26-17)9-25-18-24-8-12(6-22)16(28-18)27-14-2-4-15(29)5-3-14/h7-8,11,14-15,29H,2-5,9-10H2,1H3,(H2,24,25,27,28).
What are the key properties of 2-[[4-(2,2-difluoropropoxy)pyrimidin-5-yl]methylamino]-4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carbonitrile?
2-[[4-(2,2-difluoropropoxy)pyrimidin-5-yl]methylamino]-4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carbonitrile has a molecular weight of 419.44 g/mol, XLogP of 2.50, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2,2-difluoropropoxy)pyrimidin-5-yl]methylamino]-4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 118179355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).