2-[2-(difluoromethoxy)ethylamino]-4-[(4-hydroxycyclohexyl)methylideneamino]-N-(2-methoxyethyl)pyrimidine-5-carboxamide

C18H27F2N5O4 — CID 137399120

IUPAC2-[2-(difluoromethoxy)ethylamino]-4-[(4-hydroxycyclohexyl)methylideneamino]-N-(2-methoxyethyl)pyrimidine-5-carboxamide
SMILESCOCCNC(=O)c1cnc(NCCOC(F)F)nc1/N=C/C1CCC(O)CC1
InChIInChI=1S/C18H27F2N5O4/c1-28-8-6-21-16(27)14-11-24-18(22-7-9-29-17(19)20)25-15(14)23-10-12-2-4-13(26)5-3-12/h10-13,17,26H,2-9H2,1H3,(H,21,27)(H,22,24,25)/b23-10+
InChIKeyDORUPTUKSZAIBA-AUEPDCJTSA-N
MW415.44 g/mol
LogP1.76
Rot. Bonds11

About 2-[2-(difluoromethoxy)ethylamino]-4-[(4-hydroxycyclohexyl)methylideneamino]-N-(2-methoxyethyl)pyrimidine-5-carboxamide

2-[2-(difluoromethoxy)ethylamino]-4-[(4-hydroxycyclohexyl)methylideneamino]-N-(2-methoxyethyl)pyrimidine-5-carboxamide (PubChem CID 137399120) has the molecular formula C18H27F2N5O4 and a molecular weight of 415.44 g/mol. Its IUPAC name is 2-[2-(difluoromethoxy)ethylamino]-4-[(4-hydroxycyclohexyl)methylideneamino]-N-(2-methoxyethyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[2-(difluoromethoxy)ethylamino]-4-[(4-hydroxycyclohexyl)methylideneamino]-N-(2-methoxyethyl)pyrimidine-5-carboxamide
PubChem CID137399120
Molecular FormulaC18H27F2N5O4
Molecular Weight415.44 g/mol
Exact Mass415.20
IUPAC Name2-[2-(difluoromethoxy)ethylamino]-4-[(4-hydroxycyclohexyl)methylideneamino]-N-(2-methoxyethyl)pyrimidine-5-carboxamide
SMILESCOCCNC(=O)c1cnc(NCCOC(F)F)nc1/N=C/C1CCC(O)CC1
InChIInChI=1S/C18H27F2N5O4/c1-28-8-6-21-16(27)14-11-24-18(22-7-9-29-17(19)20)25-15(14)23-10-12-2-4-13(26)5-3-12/h10-13,17,26H,2-9H2,1H3,(H,21,27)(H,22,24,25)/b23-10+
InChIKeyDORUPTUKSZAIBA-AUEPDCJTSA-N
XLogP1.76
TPSA117.96 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.44
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-[2-(difluoromethoxy)ethylamino]-4-[(4-hydroxycyclohexyl)methylideneamino]-N-(2-methoxyethyl)pyrimidine-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-(difluoromethoxy)ethylamino]-4-[(4-hydroxycyclohexyl)methylideneamino]-N-(2-methoxyethyl)pyrimidine-5-carboxamide?
The IUPAC name of 2-[2-(difluoromethoxy)ethylamino]-4-[(4-hydroxycyclohexyl)methylideneamino]-N-(2-methoxyethyl)pyrimidine-5-carboxamide (CID 137399120) is 2-[2-(difluoromethoxy)ethylamino]-4-[(4-hydroxycyclohexyl)methylideneamino]-N-(2-methoxyethyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[2-(difluoromethoxy)ethylamino]-4-[(4-hydroxycyclohexyl)methylideneamino]-N-(2-methoxyethyl)pyrimidine-5-carboxamide?
The canonical SMILES for 2-[2-(difluoromethoxy)ethylamino]-4-[(4-hydroxycyclohexyl)methylideneamino]-N-(2-methoxyethyl)pyrimidine-5-carboxamide is COCCNC(=O)c1cnc(NCCOC(F)F)nc1/N=C/C1CCC(O)CC1.
What is the InChIKey of 2-[2-(difluoromethoxy)ethylamino]-4-[(4-hydroxycyclohexyl)methylideneamino]-N-(2-methoxyethyl)pyrimidine-5-carboxamide?
The InChIKey is DORUPTUKSZAIBA-AUEPDCJTSA-N. The full InChI is InChI=1S/C18H27F2N5O4/c1-28-8-6-21-16(27)14-11-24-18(22-7-9-29-17(19)20)25-15(14)23-10-12-2-4-13(26)5-3-12/h10-13,17,26H,2-9H2,1H3,(H,21,27)(H,22,24,25)/b23-10+.
What are the key properties of 2-[2-(difluoromethoxy)ethylamino]-4-[(4-hydroxycyclohexyl)methylideneamino]-N-(2-methoxyethyl)pyrimidine-5-carboxamide?
2-[2-(difluoromethoxy)ethylamino]-4-[(4-hydroxycyclohexyl)methylideneamino]-N-(2-methoxyethyl)pyrimidine-5-carboxamide has a molecular weight of 415.44 g/mol, XLogP of 1.76, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(difluoromethoxy)ethylamino]-4-[(4-hydroxycyclohexyl)methylideneamino]-N-(2-methoxyethyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 137399120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).