[4-methyl-1-oxo-1-[[2-(4-propan-2-yloxyphenyl)pyrimidin-5-yl]amino]pentan-2-yl]phosphonic acid

C19H26N3O5P — CID 162739001

IUPAC[4-methyl-1-oxo-1-[[2-(4-propan-2-yloxyphenyl)pyrimidin-5-yl]amino]pentan-2-yl]phosphonic acid
SMILESCC(C)CC(C(=O)Nc1cnc(-c2ccc(OC(C)C)cc2)nc1)P(=O)(O)O
InChIInChI=1S/C19H26N3O5P/c1-12(2)9-17(28(24,25)26)19(23)22-15-10-20-18(21-11-15)14-5-7-16(8-6-14)27-13(3)4/h5-8,10-13,17H,9H2,1-4H3,(H,22,23)(H2,24,25,26)
InChIKeyJJVIBWXWISWCGX-UHFFFAOYSA-N
MW407.41 g/mol
LogP3.46
Rot. Bonds8

About [4-methyl-1-oxo-1-[[2-(4-propan-2-yloxyphenyl)pyrimidin-5-yl]amino]pentan-2-yl]phosphonic acid

[4-methyl-1-oxo-1-[[2-(4-propan-2-yloxyphenyl)pyrimidin-5-yl]amino]pentan-2-yl]phosphonic acid (PubChem CID 162739001) has the molecular formula C19H26N3O5P and a molecular weight of 407.41 g/mol. Its IUPAC name is [4-methyl-1-oxo-1-[[2-(4-propan-2-yloxyphenyl)pyrimidin-5-yl]amino]pentan-2-yl]phosphonic acid.

Molecular Properties

Compound Name[4-methyl-1-oxo-1-[[2-(4-propan-2-yloxyphenyl)pyrimidin-5-yl]amino]pentan-2-yl]phosphonic acid
PubChem CID162739001
Molecular FormulaC19H26N3O5P
Molecular Weight407.41 g/mol
Exact Mass407.16
IUPAC Name[4-methyl-1-oxo-1-[[2-(4-propan-2-yloxyphenyl)pyrimidin-5-yl]amino]pentan-2-yl]phosphonic acid
SMILESCC(C)CC(C(=O)Nc1cnc(-c2ccc(OC(C)C)cc2)nc1)P(=O)(O)O
InChIInChI=1S/C19H26N3O5P/c1-12(2)9-17(28(24,25)26)19(23)22-15-10-20-18(21-11-15)14-5-7-16(8-6-14)27-13(3)4/h5-8,10-13,17H,9H2,1-4H3,(H,22,23)(H2,24,25,26)
InChIKeyJJVIBWXWISWCGX-UHFFFAOYSA-N
XLogP3.46
TPSA121.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.41
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [4-methyl-1-oxo-1-[[2-(4-propan-2-yloxyphenyl)pyrimidin-5-yl]amino]pentan-2-yl]phosphonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R)-4-methyl-1-oxo-1-[[2-(4-propan-2-yloxyphenyl)pyrimidin-5-yl]amino]pentan-2-yl]phosphonic acid
CID 175684230
[1-[[2-(3-chloro-4-propan-2-yloxyphenyl)pyrimidin-5-yl]amino]-4-methyl-1-oxopentan-2-yl]phosphonic acid
CID 169288567
[1-[(6-methoxycarbonyl-3-pyridinyl)amino]-4-methyl-1-oxopentan-2-yl]phosphonic acid
CID 169288588
(2S)-2-amino-4-methyl-N-(4-propan-2-yloxyphenyl)pentanamide
CID 22691065
2-phenoxy-N-[4-[2-[4-(2-phenoxypropanoylamino)phenyl]pyrimidin-5-yl]phenyl]propanamide
CID 3884095
2-(2-methylpropylamino)-1-(4-propan-2-yloxyphenyl)propan-1-one
CID 82100873
2-[(2-methoxyphenyl)methylamino]-N-(4-propan-2-yloxyphenyl)pyrimidine-5-carboxamide
CID 109257950
3-(ethylamino)-2-methyl-N-(2-phenylpyrimidin-5-yl)propanamide
CID 62851834
2-ethyl-N-[6-(4-propan-2-yloxyanilino)-3-pyridinyl]butanamide
CID 113019893
2-amino-3-methyl-N-(2-phenylpyrimidin-5-yl)pentanamide
CID 43709265
(2R)-2-hydroxy-N-(4-propan-2-yloxyphenyl)propanamide
CID 94684359
4-propan-2-yloxy-N-(3-propan-2-yloxyphenyl)benzamide
CID 17154760

Frequently Asked Questions

What is the IUPAC name of [4-methyl-1-oxo-1-[[2-(4-propan-2-yloxyphenyl)pyrimidin-5-yl]amino]pentan-2-yl]phosphonic acid?
The IUPAC name of [4-methyl-1-oxo-1-[[2-(4-propan-2-yloxyphenyl)pyrimidin-5-yl]amino]pentan-2-yl]phosphonic acid (CID 162739001) is [4-methyl-1-oxo-1-[[2-(4-propan-2-yloxyphenyl)pyrimidin-5-yl]amino]pentan-2-yl]phosphonic acid.
What is the SMILES notation for [4-methyl-1-oxo-1-[[2-(4-propan-2-yloxyphenyl)pyrimidin-5-yl]amino]pentan-2-yl]phosphonic acid?
The canonical SMILES for [4-methyl-1-oxo-1-[[2-(4-propan-2-yloxyphenyl)pyrimidin-5-yl]amino]pentan-2-yl]phosphonic acid is CC(C)CC(C(=O)Nc1cnc(-c2ccc(OC(C)C)cc2)nc1)P(=O)(O)O.
What is the InChIKey of [4-methyl-1-oxo-1-[[2-(4-propan-2-yloxyphenyl)pyrimidin-5-yl]amino]pentan-2-yl]phosphonic acid?
The InChIKey is JJVIBWXWISWCGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N3O5P/c1-12(2)9-17(28(24,25)26)19(23)22-15-10-20-18(21-11-15)14-5-7-16(8-6-14)27-13(3)4/h5-8,10-13,17H,9H2,1-4H3,(H,22,23)(H2,24,25,26).
What are the key properties of [4-methyl-1-oxo-1-[[2-(4-propan-2-yloxyphenyl)pyrimidin-5-yl]amino]pentan-2-yl]phosphonic acid?
[4-methyl-1-oxo-1-[[2-(4-propan-2-yloxyphenyl)pyrimidin-5-yl]amino]pentan-2-yl]phosphonic acid has a molecular weight of 407.41 g/mol, XLogP of 3.46, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-1-oxo-1-[[2-(4-propan-2-yloxyphenyl)pyrimidin-5-yl]amino]pentan-2-yl]phosphonic acid is sourced from PubChem (CID 162739001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).