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

C27H36F2N6O4 — CID 137399260

IUPAC2-[2-(difluoromethoxy)ethylamino]-4-[(4-hydroxycyclohexyl)methylideneamino]-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]pyrimidine-5-carboxamide
SMILESO=C(NCc1ccc(CN2CCOCC2)cc1)c1cnc(NCCOC(F)F)nc1/N=C/C1CCC(O)CC1
InChIInChI=1S/C27H36F2N6O4/c28-26(29)39-12-9-30-27-33-17-23(24(34-27)31-15-20-5-7-22(36)8-6-20)25(37)32-16-19-1-3-21(4-2-19)18-35-10-13-38-14-11-35/h1-4,15,17,20,22,26,36H,5-14,16,18H2,(H,32,37)(H,30,33,34)/b31-15+
InChIKeyIHSFFCVEJFKJEW-IBBHUPRXSA-N
MW546.62 g/mol
LogP3.14
Rot. Bonds12

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

2-[2-(difluoromethoxy)ethylamino]-4-[(4-hydroxycyclohexyl)methylideneamino]-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]pyrimidine-5-carboxamide (PubChem CID 137399260) has the molecular formula C27H36F2N6O4 and a molecular weight of 546.62 g/mol. Its IUPAC name is 2-[2-(difluoromethoxy)ethylamino]-4-[(4-hydroxycyclohexyl)methylideneamino]-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[2-(difluoromethoxy)ethylamino]-4-[(4-hydroxycyclohexyl)methylideneamino]-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]pyrimidine-5-carboxamide
PubChem CID137399260
Molecular FormulaC27H36F2N6O4
Molecular Weight546.62 g/mol
Exact Mass546.28
IUPAC Name2-[2-(difluoromethoxy)ethylamino]-4-[(4-hydroxycyclohexyl)methylideneamino]-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]pyrimidine-5-carboxamide
SMILESO=C(NCc1ccc(CN2CCOCC2)cc1)c1cnc(NCCOC(F)F)nc1/N=C/C1CCC(O)CC1
InChIInChI=1S/C27H36F2N6O4/c28-26(29)39-12-9-30-27-33-17-23(24(34-27)31-15-20-5-7-22(36)8-6-20)25(37)32-16-19-1-3-21(4-2-19)18-35-10-13-38-14-11-35/h1-4,15,17,20,22,26,36H,5-14,16,18H2,(H,32,37)(H,30,33,34)/b31-15+
InChIKeyIHSFFCVEJFKJEW-IBBHUPRXSA-N
XLogP3.14
TPSA121.20 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.62
LogP ≤ 53.14
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(difluoromethoxy)ethylamino]-4-[(4-hydroxycyclohexyl)methylideneamino]-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]pyrimidine-5-carboxamide?
The IUPAC name of 2-[2-(difluoromethoxy)ethylamino]-4-[(4-hydroxycyclohexyl)methylideneamino]-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]pyrimidine-5-carboxamide (CID 137399260) is 2-[2-(difluoromethoxy)ethylamino]-4-[(4-hydroxycyclohexyl)methylideneamino]-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[2-(difluoromethoxy)ethylamino]-4-[(4-hydroxycyclohexyl)methylideneamino]-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]pyrimidine-5-carboxamide?
The canonical SMILES for 2-[2-(difluoromethoxy)ethylamino]-4-[(4-hydroxycyclohexyl)methylideneamino]-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]pyrimidine-5-carboxamide is O=C(NCc1ccc(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]methyl]pyrimidine-5-carboxamide?
The InChIKey is IHSFFCVEJFKJEW-IBBHUPRXSA-N. The full InChI is InChI=1S/C27H36F2N6O4/c28-26(29)39-12-9-30-27-33-17-23(24(34-27)31-15-20-5-7-22(36)8-6-20)25(37)32-16-19-1-3-21(4-2-19)18-35-10-13-38-14-11-35/h1-4,15,17,20,22,26,36H,5-14,16,18H2,(H,32,37)(H,30,33,34)/b31-15+.
What are the key properties of 2-[2-(difluoromethoxy)ethylamino]-4-[(4-hydroxycyclohexyl)methylideneamino]-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]pyrimidine-5-carboxamide?
2-[2-(difluoromethoxy)ethylamino]-4-[(4-hydroxycyclohexyl)methylideneamino]-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]pyrimidine-5-carboxamide has a molecular weight of 546.62 g/mol, XLogP of 3.14, 12 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]methyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 137399260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).