2-(butylamino)-N-[4-(difluoromethoxy)cyclohexyl]-4-[(4-hydroxycyclohexyl)methylideneamino]pyrimidine-5-carboxamide

C23H35F2N5O3 — CID 137399131

IUPAC2-(butylamino)-N-[4-(difluoromethoxy)cyclohexyl]-4-[(4-hydroxycyclohexyl)methylideneamino]pyrimidine-5-carboxamide
SMILESCCCCNc1ncc(C(=O)NC2CCC(OC(F)F)CC2)c(/N=C/C2CCC(O)CC2)n1
InChIInChI=1S/C23H35F2N5O3/c1-2-3-12-26-23-28-14-19(20(30-23)27-13-15-4-8-17(31)9-5-15)21(32)29-16-6-10-18(11-7-16)33-22(24)25/h13-18,22,31H,2-12H2,1H3,(H,29,32)(H,26,28,30)/b27-13+
InChIKeyUEBFTSMALOYLTL-UVHMKAGCSA-N
MW467.56 g/mol
LogP4.22
Rot. Bonds10

About 2-(butylamino)-N-[4-(difluoromethoxy)cyclohexyl]-4-[(4-hydroxycyclohexyl)methylideneamino]pyrimidine-5-carboxamide

2-(butylamino)-N-[4-(difluoromethoxy)cyclohexyl]-4-[(4-hydroxycyclohexyl)methylideneamino]pyrimidine-5-carboxamide (PubChem CID 137399131) has the molecular formula C23H35F2N5O3 and a molecular weight of 467.56 g/mol. Its IUPAC name is 2-(butylamino)-N-[4-(difluoromethoxy)cyclohexyl]-4-[(4-hydroxycyclohexyl)methylideneamino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(butylamino)-N-[4-(difluoromethoxy)cyclohexyl]-4-[(4-hydroxycyclohexyl)methylideneamino]pyrimidine-5-carboxamide
PubChem CID137399131
Molecular FormulaC23H35F2N5O3
Molecular Weight467.56 g/mol
Exact Mass467.27
IUPAC Name2-(butylamino)-N-[4-(difluoromethoxy)cyclohexyl]-4-[(4-hydroxycyclohexyl)methylideneamino]pyrimidine-5-carboxamide
SMILESCCCCNc1ncc(C(=O)NC2CCC(OC(F)F)CC2)c(/N=C/C2CCC(O)CC2)n1
InChIInChI=1S/C23H35F2N5O3/c1-2-3-12-26-23-28-14-19(20(30-23)27-13-15-4-8-17(31)9-5-15)21(32)29-16-6-10-18(11-7-16)33-22(24)25/h13-18,22,31H,2-12H2,1H3,(H,29,32)(H,26,28,30)/b27-13+
InChIKeyUEBFTSMALOYLTL-UVHMKAGCSA-N
XLogP4.22
TPSA108.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.56
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-(butylamino)-N-[4-(difluoromethoxy)cyclohexyl]-4-[(4-hydroxycyclohexyl)methylideneamino]pyrimidine-5-carboxamide?
The IUPAC name of 2-(butylamino)-N-[4-(difluoromethoxy)cyclohexyl]-4-[(4-hydroxycyclohexyl)methylideneamino]pyrimidine-5-carboxamide (CID 137399131) is 2-(butylamino)-N-[4-(difluoromethoxy)cyclohexyl]-4-[(4-hydroxycyclohexyl)methylideneamino]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-(butylamino)-N-[4-(difluoromethoxy)cyclohexyl]-4-[(4-hydroxycyclohexyl)methylideneamino]pyrimidine-5-carboxamide?
The canonical SMILES for 2-(butylamino)-N-[4-(difluoromethoxy)cyclohexyl]-4-[(4-hydroxycyclohexyl)methylideneamino]pyrimidine-5-carboxamide is CCCCNc1ncc(C(=O)NC2CCC(OC(F)F)CC2)c(/N=C/C2CCC(O)CC2)n1.
What is the InChIKey of 2-(butylamino)-N-[4-(difluoromethoxy)cyclohexyl]-4-[(4-hydroxycyclohexyl)methylideneamino]pyrimidine-5-carboxamide?
The InChIKey is UEBFTSMALOYLTL-UVHMKAGCSA-N. The full InChI is InChI=1S/C23H35F2N5O3/c1-2-3-12-26-23-28-14-19(20(30-23)27-13-15-4-8-17(31)9-5-15)21(32)29-16-6-10-18(11-7-16)33-22(24)25/h13-18,22,31H,2-12H2,1H3,(H,29,32)(H,26,28,30)/b27-13+.
What are the key properties of 2-(butylamino)-N-[4-(difluoromethoxy)cyclohexyl]-4-[(4-hydroxycyclohexyl)methylideneamino]pyrimidine-5-carboxamide?
2-(butylamino)-N-[4-(difluoromethoxy)cyclohexyl]-4-[(4-hydroxycyclohexyl)methylideneamino]pyrimidine-5-carboxamide has a molecular weight of 467.56 g/mol, XLogP of 4.22, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butylamino)-N-[4-(difluoromethoxy)cyclohexyl]-4-[(4-hydroxycyclohexyl)methylideneamino]pyrimidine-5-carboxamide is sourced from PubChem (CID 137399131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).