[1-[[2-(3-chloro-4-propan-2-yloxyphenyl)pyrimidin-5-yl]amino]-4-methyl-1-oxopentan-2-yl]phosphonic acid

C19H25ClN3O5P — CID 169288567

IUPAC[1-[[2-(3-chloro-4-propan-2-yloxyphenyl)pyrimidin-5-yl]amino]-4-methyl-1-oxopentan-2-yl]phosphonic acid
SMILESCC(C)CC(C(=O)Nc1cnc(-c2ccc(OC(C)C)c(Cl)c2)nc1)P(=O)(O)O
InChIInChI=1S/C19H25ClN3O5P/c1-11(2)7-17(29(25,26)27)19(24)23-14-9-21-18(22-10-14)13-5-6-16(15(20)8-13)28-12(3)4/h5-6,8-12,17H,7H2,1-4H3,(H,23,24)(H2,25,26,27)
InChIKeySKVSHCOCRGYQNH-UHFFFAOYSA-N
MW441.85 g/mol
LogP4.12
Rot. Bonds8

About [1-[[2-(3-chloro-4-propan-2-yloxyphenyl)pyrimidin-5-yl]amino]-4-methyl-1-oxopentan-2-yl]phosphonic acid

[1-[[2-(3-chloro-4-propan-2-yloxyphenyl)pyrimidin-5-yl]amino]-4-methyl-1-oxopentan-2-yl]phosphonic acid (PubChem CID 169288567) has the molecular formula C19H25ClN3O5P and a molecular weight of 441.85 g/mol. Its IUPAC name is [1-[[2-(3-chloro-4-propan-2-yloxyphenyl)pyrimidin-5-yl]amino]-4-methyl-1-oxopentan-2-yl]phosphonic acid.

Molecular Properties

Compound Name[1-[[2-(3-chloro-4-propan-2-yloxyphenyl)pyrimidin-5-yl]amino]-4-methyl-1-oxopentan-2-yl]phosphonic acid
PubChem CID169288567
Molecular FormulaC19H25ClN3O5P
Molecular Weight441.85 g/mol
Exact Mass441.12
IUPAC Name[1-[[2-(3-chloro-4-propan-2-yloxyphenyl)pyrimidin-5-yl]amino]-4-methyl-1-oxopentan-2-yl]phosphonic acid
SMILESCC(C)CC(C(=O)Nc1cnc(-c2ccc(OC(C)C)c(Cl)c2)nc1)P(=O)(O)O
InChIInChI=1S/C19H25ClN3O5P/c1-11(2)7-17(29(25,26)27)19(24)23-14-9-21-18(22-10-14)13-5-6-16(15(20)8-13)28-12(3)4/h5-6,8-12,17H,7H2,1-4H3,(H,23,24)(H2,25,26,27)
InChIKeySKVSHCOCRGYQNH-UHFFFAOYSA-N
XLogP4.12
TPSA121.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.85
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-methyl-1-oxo-1-[[2-(4-propan-2-yloxyphenyl)pyrimidin-5-yl]amino]pentan-2-yl]phosphonic acid
CID 162739001
[(2R)-4-methyl-1-oxo-1-[[2-(4-propan-2-yloxyphenyl)pyrimidin-5-yl]amino]pentan-2-yl]phosphonic acid
CID 175684230
[1-[(6-methoxycarbonyl-3-pyridinyl)amino]-4-methyl-1-oxopentan-2-yl]phosphonic acid
CID 169288588
N-(3-chloro-4-propan-2-yloxyphenyl)-2-methoxypropanamide
CID 47306002
2-chloro-N-(3-chloro-4-propan-2-yloxyphenyl)pyridine-4-carboxamide
CID 46398912
(2S)-2-(2,3-dichlorophenoxy)-N-[2-(3-hydroxyphenyl)pyrimidin-5-yl]propanamide
CID 52523220
(2R)-2-(2,3-dichlorophenoxy)-N-[2-(3-hydroxyphenyl)pyrimidin-5-yl]propanamide
CID 52523221
(2S)-2-amino-N-(3-chloro-4-propan-2-yloxyphenyl)butanamide
CID 79024527
4-chloro-N-(3-chloro-4-propan-2-yloxyphenyl)pyridine-3-carboxamide
CID 81230238
N-[[2-(3-chloro-4-propan-2-yloxyphenyl)pyrimidin-5-yl]methyl]-2-(trifluoromethyl)pyridin-4-amine
CID 146293527
N-(3,4-dichlorophenyl)-3-methoxy-4-propan-2-yloxybenzamide
CID 2223889
6-chloro-N-(3-chloro-4-propan-2-yloxyphenyl)pyrazine-2-carboxamide
CID 106551049

Frequently Asked Questions

What is the IUPAC name of [1-[[2-(3-chloro-4-propan-2-yloxyphenyl)pyrimidin-5-yl]amino]-4-methyl-1-oxopentan-2-yl]phosphonic acid?
The IUPAC name of [1-[[2-(3-chloro-4-propan-2-yloxyphenyl)pyrimidin-5-yl]amino]-4-methyl-1-oxopentan-2-yl]phosphonic acid (CID 169288567) is [1-[[2-(3-chloro-4-propan-2-yloxyphenyl)pyrimidin-5-yl]amino]-4-methyl-1-oxopentan-2-yl]phosphonic acid.
What is the SMILES notation for [1-[[2-(3-chloro-4-propan-2-yloxyphenyl)pyrimidin-5-yl]amino]-4-methyl-1-oxopentan-2-yl]phosphonic acid?
The canonical SMILES for [1-[[2-(3-chloro-4-propan-2-yloxyphenyl)pyrimidin-5-yl]amino]-4-methyl-1-oxopentan-2-yl]phosphonic acid is CC(C)CC(C(=O)Nc1cnc(-c2ccc(OC(C)C)c(Cl)c2)nc1)P(=O)(O)O.
What is the InChIKey of [1-[[2-(3-chloro-4-propan-2-yloxyphenyl)pyrimidin-5-yl]amino]-4-methyl-1-oxopentan-2-yl]phosphonic acid?
The InChIKey is SKVSHCOCRGYQNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClN3O5P/c1-11(2)7-17(29(25,26)27)19(24)23-14-9-21-18(22-10-14)13-5-6-16(15(20)8-13)28-12(3)4/h5-6,8-12,17H,7H2,1-4H3,(H,23,24)(H2,25,26,27).
What are the key properties of [1-[[2-(3-chloro-4-propan-2-yloxyphenyl)pyrimidin-5-yl]amino]-4-methyl-1-oxopentan-2-yl]phosphonic acid?
[1-[[2-(3-chloro-4-propan-2-yloxyphenyl)pyrimidin-5-yl]amino]-4-methyl-1-oxopentan-2-yl]phosphonic acid has a molecular weight of 441.85 g/mol, XLogP of 4.12, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[2-(3-chloro-4-propan-2-yloxyphenyl)pyrimidin-5-yl]amino]-4-methyl-1-oxopentan-2-yl]phosphonic acid is sourced from PubChem (CID 169288567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).