N-(azetidin-3-yl)-4-(cyclohexylamino)-2-[2-(difluoromethoxy)ethylamino]pyrimidine-5-carboxamide

C17H26F2N6O2 — CID 137399146

IUPACN-(azetidin-3-yl)-4-(cyclohexylamino)-2-[2-(difluoromethoxy)ethylamino]pyrimidine-5-carboxamide
SMILESO=C(NC1CNC1)c1cnc(NCCOC(F)F)nc1NC1CCCCC1
InChIInChI=1S/C17H26F2N6O2/c18-16(19)27-7-6-21-17-22-10-13(15(26)24-12-8-20-9-12)14(25-17)23-11-4-2-1-3-5-11/h10-12,16,20H,1-9H2,(H,24,26)(H2,21,22,23,25)
InChIKeyMTAGCBJSVRVUAE-UHFFFAOYSA-N
MW384.43 g/mol
LogP1.57
Rot. Bonds9

About N-(azetidin-3-yl)-4-(cyclohexylamino)-2-[2-(difluoromethoxy)ethylamino]pyrimidine-5-carboxamide

N-(azetidin-3-yl)-4-(cyclohexylamino)-2-[2-(difluoromethoxy)ethylamino]pyrimidine-5-carboxamide (PubChem CID 137399146) has the molecular formula C17H26F2N6O2 and a molecular weight of 384.43 g/mol. Its IUPAC name is N-(azetidin-3-yl)-4-(cyclohexylamino)-2-[2-(difluoromethoxy)ethylamino]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(azetidin-3-yl)-4-(cyclohexylamino)-2-[2-(difluoromethoxy)ethylamino]pyrimidine-5-carboxamide
PubChem CID137399146
Molecular FormulaC17H26F2N6O2
Molecular Weight384.43 g/mol
Exact Mass384.21
IUPAC NameN-(azetidin-3-yl)-4-(cyclohexylamino)-2-[2-(difluoromethoxy)ethylamino]pyrimidine-5-carboxamide
SMILESO=C(NC1CNC1)c1cnc(NCCOC(F)F)nc1NC1CCCCC1
InChIInChI=1S/C17H26F2N6O2/c18-16(19)27-7-6-21-17-22-10-13(15(26)24-12-8-20-9-12)14(25-17)23-11-4-2-1-3-5-11/h10-12,16,20H,1-9H2,(H,24,26)(H2,21,22,23,25)
InChIKeyMTAGCBJSVRVUAE-UHFFFAOYSA-N
XLogP1.57
TPSA100.20 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 51.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[2-(difluoromethoxy)ethylamino]-4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carboxylate
CID 137379965
2-(butylamino)-4-(cyclohexylamino)-N-(piperidin-4-ylmethyl)pyrimidine-5-carboxamide
CID 123248558
2-(butylamino)-4-(cyclohexylamino)-N-(cyclohexylmethyl)pyrimidine-5-carboxamide
CID 144944262
2-(butylamino)-4-(cyclohexylamino)-N-[(1-propan-2-ylpiperidin-4-yl)methyl]pyrimidine-5-carboxamide
CID 144944253
2-[2-(difluoromethoxy)ethylamino]-4-[(4-hydroxycyclohexyl)methylideneamino]-N-[(3R)-piperidin-3-yl]pyrimidine-5-carboxamide
CID 137399625
tert-butyl 4-[[4-(cyclohexylamino)-2-(2-hydroxyethylamino)pyrimidine-5-carbonyl]amino]piperidine-1-carboxylate
CID 137399670
4-(cyclohexylamino)-2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-N-[(4-fluorophenyl)methyl]pyrimidine-5-carboxamide
CID 137399067
4-(cyclohexylamino)-N-[(2S)-1-(difluoromethoxy)propan-2-yl]-2-(4-fluoroanilino)pyrimidine-5-carboxamide
CID 137399083
2-(2-aminopropylamino)-4-(cyclohexylamino)pyrimidine-5-carboxamide
CID 70981953
2-(cyclohexylamino)-4-(cyclopentylamino)pyrimidine-5-carboxamide
CID 71237540
2-(butylamino)-4-(cyclohexylamino)-N-[[1-[(2Z,4E)-hepta-2,4-dien-4-yl]piperidin-4-yl]methyl]pyrimidine-5-carboxamide
CID 144944254
N-benzyl-4-(cyclopropylamino)-2-(3,3-diphenylpropylamino)pyrimidine-5-carboxamide
CID 45488788

Frequently Asked Questions

What is the IUPAC name of N-(azetidin-3-yl)-4-(cyclohexylamino)-2-[2-(difluoromethoxy)ethylamino]pyrimidine-5-carboxamide?
The IUPAC name of N-(azetidin-3-yl)-4-(cyclohexylamino)-2-[2-(difluoromethoxy)ethylamino]pyrimidine-5-carboxamide (CID 137399146) is N-(azetidin-3-yl)-4-(cyclohexylamino)-2-[2-(difluoromethoxy)ethylamino]pyrimidine-5-carboxamide.
What is the SMILES notation for N-(azetidin-3-yl)-4-(cyclohexylamino)-2-[2-(difluoromethoxy)ethylamino]pyrimidine-5-carboxamide?
The canonical SMILES for N-(azetidin-3-yl)-4-(cyclohexylamino)-2-[2-(difluoromethoxy)ethylamino]pyrimidine-5-carboxamide is O=C(NC1CNC1)c1cnc(NCCOC(F)F)nc1NC1CCCCC1.
What is the InChIKey of N-(azetidin-3-yl)-4-(cyclohexylamino)-2-[2-(difluoromethoxy)ethylamino]pyrimidine-5-carboxamide?
The InChIKey is MTAGCBJSVRVUAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26F2N6O2/c18-16(19)27-7-6-21-17-22-10-13(15(26)24-12-8-20-9-12)14(25-17)23-11-4-2-1-3-5-11/h10-12,16,20H,1-9H2,(H,24,26)(H2,21,22,23,25).
What are the key properties of N-(azetidin-3-yl)-4-(cyclohexylamino)-2-[2-(difluoromethoxy)ethylamino]pyrimidine-5-carboxamide?
N-(azetidin-3-yl)-4-(cyclohexylamino)-2-[2-(difluoromethoxy)ethylamino]pyrimidine-5-carboxamide has a molecular weight of 384.43 g/mol, XLogP of 1.57, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(azetidin-3-yl)-4-(cyclohexylamino)-2-[2-(difluoromethoxy)ethylamino]pyrimidine-5-carboxamide is sourced from PubChem (CID 137399146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).