N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-2-methylpyrimidine-5-carboxamide

C19H19ClN4O2 — CID 155642446

IUPACN-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-2-methylpyrimidine-5-carboxamide
SMILES[C-]#[N+]c1ccc(OC2CCC(NC(=O)c3cnc(C)nc3)CC2)cc1Cl
InChIInChI=1S/C19H19ClN4O2/c1-12-22-10-13(11-23-12)19(25)24-14-3-5-15(6-4-14)26-16-7-8-18(21-2)17(20)9-16/h7-11,14-15H,3-6H2,1H3,(H,24,25)
InChIKeyHYFDCKCMTJCOCB-UHFFFAOYSA-N
MW370.84 g/mol
LogP4.11
Rot. Bonds4

About N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-2-methylpyrimidine-5-carboxamide

N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-2-methylpyrimidine-5-carboxamide (PubChem CID 155642446) has the molecular formula C19H19ClN4O2 and a molecular weight of 370.84 g/mol. Its IUPAC name is N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-2-methylpyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-2-methylpyrimidine-5-carboxamide
PubChem CID155642446
Molecular FormulaC19H19ClN4O2
Molecular Weight370.84 g/mol
Exact Mass370.12
IUPAC NameN-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-2-methylpyrimidine-5-carboxamide
SMILES[C-]#[N+]c1ccc(OC2CCC(NC(=O)c3cnc(C)nc3)CC2)cc1Cl
InChIInChI=1S/C19H19ClN4O2/c1-12-22-10-13(11-23-12)19(25)24-14-3-5-15(6-4-14)26-16-7-8-18(21-2)17(20)9-16/h7-11,14-15H,3-6H2,1H3,(H,24,25)
InChIKeyHYFDCKCMTJCOCB-UHFFFAOYSA-N
XLogP4.11
TPSA68.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.84
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-2-[(3R)-3-formylpyrrolidin-1-yl]pyrimidine-5-carboxamide
CID 155763643
6-tert-butyl-N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]pyridazine-3-carboxamide
CID 177120319
N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-5-(4-oxopiperidin-1-yl)pyrazine-2-carboxamide
CID 167417426
N-[2-(3-chloro-4-isocyanophenoxy)spiro[3.5]nonan-7-yl]-4-methylbenzamide
CID 170513846
1-[4-[[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]amino]phenyl]ethanone
CID 170513880
5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]pyrazine-2-carboxamide
CID 167417174
N-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-methylpyridine-3-carboxamide
CID 170513934
6-tert-butyl-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]pyridine-3-carboxamide
CID 176795444
N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-5-(2-piperidin-4-yl-2,7-diazaspiro[3.5]nonan-7-yl)pyrazine-2-carboxamide
CID 167417790
N-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-propan-2-ylpyridine-3-carboxamide
CID 153454114
(4-methylphenyl) 4-(3-chloro-4-isocyanophenoxy)piperidine-1-carboxylate
CID 170513726
N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-ethyl-5-fluoropyridine-3-carboxamide
CID 135296500

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-2-methylpyrimidine-5-carboxamide?
The IUPAC name of N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-2-methylpyrimidine-5-carboxamide (CID 155642446) is N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-2-methylpyrimidine-5-carboxamide.
What is the SMILES notation for N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-2-methylpyrimidine-5-carboxamide?
The canonical SMILES for N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-2-methylpyrimidine-5-carboxamide is [C-]#[N+]c1ccc(OC2CCC(NC(=O)c3cnc(C)nc3)CC2)cc1Cl.
What is the InChIKey of N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-2-methylpyrimidine-5-carboxamide?
The InChIKey is HYFDCKCMTJCOCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4O2/c1-12-22-10-13(11-23-12)19(25)24-14-3-5-15(6-4-14)26-16-7-8-18(21-2)17(20)9-16/h7-11,14-15H,3-6H2,1H3,(H,24,25).
What are the key properties of N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-2-methylpyrimidine-5-carboxamide?
N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-2-methylpyrimidine-5-carboxamide has a molecular weight of 370.84 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-2-methylpyrimidine-5-carboxamide is sourced from PubChem (CID 155642446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).