N-(4,4-difluorocyclohexyl)-4-[(4-hydroxycyclohexyl)amino]-2-(2-hydroxyethylamino)pyrimidine-5-carboxamide

C19H29F2N5O3 — CID 137399649

IUPACN-(4,4-difluorocyclohexyl)-4-[(4-hydroxycyclohexyl)amino]-2-(2-hydroxyethylamino)pyrimidine-5-carboxamide
SMILESO=C(NC1CCC(F)(F)CC1)c1cnc(NCCO)nc1NC1CCC(O)CC1
InChIInChI=1S/C19H29F2N5O3/c20-19(21)7-5-13(6-8-19)25-17(29)15-11-23-18(22-9-10-27)26-16(15)24-12-1-3-14(28)4-2-12/h11-14,27-28H,1-10H2,(H,25,29)(H2,22,23,24,26)
InChIKeyVWTWPFWOTFHWJB-UHFFFAOYSA-N
MW413.47 g/mol
LogP1.90
Rot. Bonds7

About N-(4,4-difluorocyclohexyl)-4-[(4-hydroxycyclohexyl)amino]-2-(2-hydroxyethylamino)pyrimidine-5-carboxamide

N-(4,4-difluorocyclohexyl)-4-[(4-hydroxycyclohexyl)amino]-2-(2-hydroxyethylamino)pyrimidine-5-carboxamide (PubChem CID 137399649) has the molecular formula C19H29F2N5O3 and a molecular weight of 413.47 g/mol. Its IUPAC name is N-(4,4-difluorocyclohexyl)-4-[(4-hydroxycyclohexyl)amino]-2-(2-hydroxyethylamino)pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(4,4-difluorocyclohexyl)-4-[(4-hydroxycyclohexyl)amino]-2-(2-hydroxyethylamino)pyrimidine-5-carboxamide
PubChem CID137399649
Molecular FormulaC19H29F2N5O3
Molecular Weight413.47 g/mol
Exact Mass413.22
IUPAC NameN-(4,4-difluorocyclohexyl)-4-[(4-hydroxycyclohexyl)amino]-2-(2-hydroxyethylamino)pyrimidine-5-carboxamide
SMILESO=C(NC1CCC(F)(F)CC1)c1cnc(NCCO)nc1NC1CCC(O)CC1
InChIInChI=1S/C19H29F2N5O3/c20-19(21)7-5-13(6-8-19)25-17(29)15-11-23-18(22-9-10-27)26-16(15)24-12-1-3-14(28)4-2-12/h11-14,27-28H,1-10H2,(H,25,29)(H2,22,23,24,26)
InChIKeyVWTWPFWOTFHWJB-UHFFFAOYSA-N
XLogP1.90
TPSA119.40 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 51.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(4,4-difluorocyclohexyl)-4-[(4-hydroxycyclohexyl)amino]-2-(2-hydroxyethylamino)pyrimidine-5-carboxamide?
The IUPAC name of N-(4,4-difluorocyclohexyl)-4-[(4-hydroxycyclohexyl)amino]-2-(2-hydroxyethylamino)pyrimidine-5-carboxamide (CID 137399649) is N-(4,4-difluorocyclohexyl)-4-[(4-hydroxycyclohexyl)amino]-2-(2-hydroxyethylamino)pyrimidine-5-carboxamide.
What is the SMILES notation for N-(4,4-difluorocyclohexyl)-4-[(4-hydroxycyclohexyl)amino]-2-(2-hydroxyethylamino)pyrimidine-5-carboxamide?
The canonical SMILES for N-(4,4-difluorocyclohexyl)-4-[(4-hydroxycyclohexyl)amino]-2-(2-hydroxyethylamino)pyrimidine-5-carboxamide is O=C(NC1CCC(F)(F)CC1)c1cnc(NCCO)nc1NC1CCC(O)CC1.
What is the InChIKey of N-(4,4-difluorocyclohexyl)-4-[(4-hydroxycyclohexyl)amino]-2-(2-hydroxyethylamino)pyrimidine-5-carboxamide?
The InChIKey is VWTWPFWOTFHWJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29F2N5O3/c20-19(21)7-5-13(6-8-19)25-17(29)15-11-23-18(22-9-10-27)26-16(15)24-12-1-3-14(28)4-2-12/h11-14,27-28H,1-10H2,(H,25,29)(H2,22,23,24,26).
What are the key properties of N-(4,4-difluorocyclohexyl)-4-[(4-hydroxycyclohexyl)amino]-2-(2-hydroxyethylamino)pyrimidine-5-carboxamide?
N-(4,4-difluorocyclohexyl)-4-[(4-hydroxycyclohexyl)amino]-2-(2-hydroxyethylamino)pyrimidine-5-carboxamide has a molecular weight of 413.47 g/mol, XLogP of 1.90, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,4-difluorocyclohexyl)-4-[(4-hydroxycyclohexyl)amino]-2-(2-hydroxyethylamino)pyrimidine-5-carboxamide is sourced from PubChem (CID 137399649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).