2-[2-(difluoromethoxy)ethylamino]-4-[(4-hydroxycyclohexyl)methylideneamino]-N-[4-(morpholin-4-ylmethyl)phenyl]pyrimidine-5-carboxamide

C26H34F2N6O4 — CID 137398609

IUPAC2-[2-(difluoromethoxy)ethylamino]-4-[(4-hydroxycyclohexyl)methylideneamino]-N-[4-(morpholin-4-ylmethyl)phenyl]pyrimidine-5-carboxamide
SMILESO=C(Nc1ccc(CN2CCOCC2)cc1)c1cnc(NCCOC(F)F)nc1/N=C/C1CCC(O)CC1
InChIInChI=1S/C26H34F2N6O4/c27-25(28)38-12-9-29-26-31-16-22(23(33-26)30-15-18-3-7-21(35)8-4-18)24(36)32-20-5-1-19(2-6-20)17-34-10-13-37-14-11-34/h1-2,5-6,15-16,18,21,25,35H,3-4,7-14,17H2,(H,32,36)(H,29,31,33)/b30-15+
InChIKeyWVYFSZIGWJZCLI-FJEPWZHXSA-N
MW532.59 g/mol
LogP3.47
Rot. Bonds11

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

2-[2-(difluoromethoxy)ethylamino]-4-[(4-hydroxycyclohexyl)methylideneamino]-N-[4-(morpholin-4-ylmethyl)phenyl]pyrimidine-5-carboxamide (PubChem CID 137398609) has the molecular formula C26H34F2N6O4 and a molecular weight of 532.59 g/mol. Its IUPAC name is 2-[2-(difluoromethoxy)ethylamino]-4-[(4-hydroxycyclohexyl)methylideneamino]-N-[4-(morpholin-4-ylmethyl)phenyl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[2-(difluoromethoxy)ethylamino]-4-[(4-hydroxycyclohexyl)methylideneamino]-N-[4-(morpholin-4-ylmethyl)phenyl]pyrimidine-5-carboxamide
PubChem CID137398609
Molecular FormulaC26H34F2N6O4
Molecular Weight532.59 g/mol
Exact Mass532.26
IUPAC Name2-[2-(difluoromethoxy)ethylamino]-4-[(4-hydroxycyclohexyl)methylideneamino]-N-[4-(morpholin-4-ylmethyl)phenyl]pyrimidine-5-carboxamide
SMILESO=C(Nc1ccc(CN2CCOCC2)cc1)c1cnc(NCCOC(F)F)nc1/N=C/C1CCC(O)CC1
InChIInChI=1S/C26H34F2N6O4/c27-25(28)38-12-9-29-26-31-16-22(23(33-26)30-15-18-3-7-21(35)8-4-18)24(36)32-20-5-1-19(2-6-20)17-34-10-13-37-14-11-34/h1-2,5-6,15-16,18,21,25,35H,3-4,7-14,17H2,(H,32,36)(H,29,31,33)/b30-15+
InChIKeyWVYFSZIGWJZCLI-FJEPWZHXSA-N
XLogP3.47
TPSA121.20 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.59
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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-[4-(morpholin-4-ylmethyl)phenyl]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-[4-(morpholin-4-ylmethyl)phenyl]pyrimidine-5-carboxamide?
The IUPAC name of 2-[2-(difluoromethoxy)ethylamino]-4-[(4-hydroxycyclohexyl)methylideneamino]-N-[4-(morpholin-4-ylmethyl)phenyl]pyrimidine-5-carboxamide (CID 137398609) is 2-[2-(difluoromethoxy)ethylamino]-4-[(4-hydroxycyclohexyl)methylideneamino]-N-[4-(morpholin-4-ylmethyl)phenyl]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[2-(difluoromethoxy)ethylamino]-4-[(4-hydroxycyclohexyl)methylideneamino]-N-[4-(morpholin-4-ylmethyl)phenyl]pyrimidine-5-carboxamide?
The canonical SMILES for 2-[2-(difluoromethoxy)ethylamino]-4-[(4-hydroxycyclohexyl)methylideneamino]-N-[4-(morpholin-4-ylmethyl)phenyl]pyrimidine-5-carboxamide is O=C(Nc1ccc(CN2CCOCC2)cc1)c1cnc(NCCOC(F)F)nc1/N=C/C1CCC(O)CC1.
What is the InChIKey of 2-[2-(difluoromethoxy)ethylamino]-4-[(4-hydroxycyclohexyl)methylideneamino]-N-[4-(morpholin-4-ylmethyl)phenyl]pyrimidine-5-carboxamide?
The InChIKey is WVYFSZIGWJZCLI-FJEPWZHXSA-N. The full InChI is InChI=1S/C26H34F2N6O4/c27-25(28)38-12-9-29-26-31-16-22(23(33-26)30-15-18-3-7-21(35)8-4-18)24(36)32-20-5-1-19(2-6-20)17-34-10-13-37-14-11-34/h1-2,5-6,15-16,18,21,25,35H,3-4,7-14,17H2,(H,32,36)(H,29,31,33)/b30-15+.
What are the key properties of 2-[2-(difluoromethoxy)ethylamino]-4-[(4-hydroxycyclohexyl)methylideneamino]-N-[4-(morpholin-4-ylmethyl)phenyl]pyrimidine-5-carboxamide?
2-[2-(difluoromethoxy)ethylamino]-4-[(4-hydroxycyclohexyl)methylideneamino]-N-[4-(morpholin-4-ylmethyl)phenyl]pyrimidine-5-carboxamide has a molecular weight of 532.59 g/mol, XLogP of 3.47, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(difluoromethoxy)ethylamino]-4-[(4-hydroxycyclohexyl)methylideneamino]-N-[4-(morpholin-4-ylmethyl)phenyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 137398609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).