N-[[1-[[2-chloro-5-(3,3-diethoxyprop-1-ynyl)pyrimidin-4-yl]amino]cyclohexyl]methyl]-3,3-dimethylbutanamide

C24H37ClN4O3 — CID 137457172

IUPACN-[[1-[[2-chloro-5-(3,3-diethoxyprop-1-ynyl)pyrimidin-4-yl]amino]cyclohexyl]methyl]-3,3-dimethylbutanamide
SMILESCCOC(C#Cc1cnc(Cl)nc1NC1(CNC(=O)CC(C)(C)C)CCCCC1)OCC
InChIInChI=1S/C24H37ClN4O3/c1-6-31-20(32-7-2)12-11-18-16-26-22(25)28-21(18)29-24(13-9-8-10-14-24)17-27-19(30)15-23(3,4)5/h16,20H,6-10,13-15,17H2,1-5H3,(H,27,30)(H,26,28,29)
InChIKeyBFFXOPDVYUDBLL-UHFFFAOYSA-N
MW465.04 g/mol
LogP4.55
Rot. Bonds9

About N-[[1-[[2-chloro-5-(3,3-diethoxyprop-1-ynyl)pyrimidin-4-yl]amino]cyclohexyl]methyl]-3,3-dimethylbutanamide

N-[[1-[[2-chloro-5-(3,3-diethoxyprop-1-ynyl)pyrimidin-4-yl]amino]cyclohexyl]methyl]-3,3-dimethylbutanamide (PubChem CID 137457172) has the molecular formula C24H37ClN4O3 and a molecular weight of 465.04 g/mol. Its IUPAC name is N-[[1-[[2-chloro-5-(3,3-diethoxyprop-1-ynyl)pyrimidin-4-yl]amino]cyclohexyl]methyl]-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[[1-[[2-chloro-5-(3,3-diethoxyprop-1-ynyl)pyrimidin-4-yl]amino]cyclohexyl]methyl]-3,3-dimethylbutanamide
PubChem CID137457172
Molecular FormulaC24H37ClN4O3
Molecular Weight465.04 g/mol
Exact Mass464.26
IUPAC NameN-[[1-[[2-chloro-5-(3,3-diethoxyprop-1-ynyl)pyrimidin-4-yl]amino]cyclohexyl]methyl]-3,3-dimethylbutanamide
SMILESCCOC(C#Cc1cnc(Cl)nc1NC1(CNC(=O)CC(C)(C)C)CCCCC1)OCC
InChIInChI=1S/C24H37ClN4O3/c1-6-31-20(32-7-2)12-11-18-16-26-22(25)28-21(18)29-24(13-9-8-10-14-24)17-27-19(30)15-23(3,4)5/h16,20H,6-10,13-15,17H2,1-5H3,(H,27,30)(H,26,28,29)
InChIKeyBFFXOPDVYUDBLL-UHFFFAOYSA-N
XLogP4.55
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.04
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[[2-chloro-5-(3,3-diethoxyprop-1-ynyl)pyrimidin-4-yl]amino]cyclohexyl]methyl]-3,3-dimethylbutanamide?
The IUPAC name of N-[[1-[[2-chloro-5-(3,3-diethoxyprop-1-ynyl)pyrimidin-4-yl]amino]cyclohexyl]methyl]-3,3-dimethylbutanamide (CID 137457172) is N-[[1-[[2-chloro-5-(3,3-diethoxyprop-1-ynyl)pyrimidin-4-yl]amino]cyclohexyl]methyl]-3,3-dimethylbutanamide.
What is the SMILES notation for N-[[1-[[2-chloro-5-(3,3-diethoxyprop-1-ynyl)pyrimidin-4-yl]amino]cyclohexyl]methyl]-3,3-dimethylbutanamide?
The canonical SMILES for N-[[1-[[2-chloro-5-(3,3-diethoxyprop-1-ynyl)pyrimidin-4-yl]amino]cyclohexyl]methyl]-3,3-dimethylbutanamide is CCOC(C#Cc1cnc(Cl)nc1NC1(CNC(=O)CC(C)(C)C)CCCCC1)OCC.
What is the InChIKey of N-[[1-[[2-chloro-5-(3,3-diethoxyprop-1-ynyl)pyrimidin-4-yl]amino]cyclohexyl]methyl]-3,3-dimethylbutanamide?
The InChIKey is BFFXOPDVYUDBLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37ClN4O3/c1-6-31-20(32-7-2)12-11-18-16-26-22(25)28-21(18)29-24(13-9-8-10-14-24)17-27-19(30)15-23(3,4)5/h16,20H,6-10,13-15,17H2,1-5H3,(H,27,30)(H,26,28,29).
What are the key properties of N-[[1-[[2-chloro-5-(3,3-diethoxyprop-1-ynyl)pyrimidin-4-yl]amino]cyclohexyl]methyl]-3,3-dimethylbutanamide?
N-[[1-[[2-chloro-5-(3,3-diethoxyprop-1-ynyl)pyrimidin-4-yl]amino]cyclohexyl]methyl]-3,3-dimethylbutanamide has a molecular weight of 465.04 g/mol, XLogP of 4.55, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[[2-chloro-5-(3,3-diethoxyprop-1-ynyl)pyrimidin-4-yl]amino]cyclohexyl]methyl]-3,3-dimethylbutanamide is sourced from PubChem (CID 137457172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).