[4-[[5-chloro-2-[2-(diphenylphosphorylamino)ethyl]phenyl]methyl]-5-methylthiophen-2-yl]-(4-chloropyrimidin-5-yl)methanone

C31H26Cl2N3O2PS — CID 171636228

IUPAC[4-[[5-chloro-2-[2-(diphenylphosphorylamino)ethyl]phenyl]methyl]-5-methylthiophen-2-yl]-(4-chloropyrimidin-5-yl)methanone
SMILESCc1sc(C(=O)c2cncnc2Cl)cc1Cc1cc(Cl)ccc1CCNP(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H26Cl2N3O2PS/c1-21-23(18-29(40-21)30(37)28-19-34-20-35-31(28)33)16-24-17-25(32)13-12-22(24)14-15-36-39(38,26-8-4-2-5-9-26)27-10-6-3-7-11-27/h2-13,17-20H,14-16H2,1H3,(H,36,38)
InChIKeyDGHPRSBGBCHKAR-UHFFFAOYSA-N
MW606.52 g/mol
LogP7.04
Rot. Bonds10

About [4-[[5-chloro-2-[2-(diphenylphosphorylamino)ethyl]phenyl]methyl]-5-methylthiophen-2-yl]-(4-chloropyrimidin-5-yl)methanone

[4-[[5-chloro-2-[2-(diphenylphosphorylamino)ethyl]phenyl]methyl]-5-methylthiophen-2-yl]-(4-chloropyrimidin-5-yl)methanone (PubChem CID 171636228) has the molecular formula C31H26Cl2N3O2PS and a molecular weight of 606.52 g/mol. Its IUPAC name is [4-[[5-chloro-2-[2-(diphenylphosphorylamino)ethyl]phenyl]methyl]-5-methylthiophen-2-yl]-(4-chloropyrimidin-5-yl)methanone.

Molecular Properties

Compound Name[4-[[5-chloro-2-[2-(diphenylphosphorylamino)ethyl]phenyl]methyl]-5-methylthiophen-2-yl]-(4-chloropyrimidin-5-yl)methanone
PubChem CID171636228
Molecular FormulaC31H26Cl2N3O2PS
Molecular Weight606.52 g/mol
Exact Mass605.09
IUPAC Name[4-[[5-chloro-2-[2-(diphenylphosphorylamino)ethyl]phenyl]methyl]-5-methylthiophen-2-yl]-(4-chloropyrimidin-5-yl)methanone
SMILESCc1sc(C(=O)c2cncnc2Cl)cc1Cc1cc(Cl)ccc1CCNP(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H26Cl2N3O2PS/c1-21-23(18-29(40-21)30(37)28-19-34-20-35-31(28)33)16-24-17-25(32)13-12-22(24)14-15-36-39(38,26-8-4-2-5-9-26)27-10-6-3-7-11-27/h2-13,17-20H,14-16H2,1H3,(H,36,38)
InChIKeyDGHPRSBGBCHKAR-UHFFFAOYSA-N
XLogP7.04
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.52
LogP ≤ 57.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[5-chloro-2-[2-(diphenylphosphorylamino)ethyl]phenyl]methyl]-5-methylthiophene-2-carbaldehyde
CID 171636229
[4-[[5-chloro-2-[2-(diphenylphosphanylamino)ethyl]phenyl]methyl]-5-methylthiophen-2-yl]-[4-[3-(hydroxymethyl)pentylamino]pyrimidin-5-yl]methanone
CID 171636224
(4-chloropyrimidin-5-yl)-[4-[1-hydroxy-1-(3-methylphenyl)ethyl]-5-methylthiophen-2-yl]methanone
CID 144991793
4-[[2-(2,4-dichlorophenyl)ethylamino]methyl]pyrimidine-5-carboxylic acid
CID 103233787
(4-chloropyrimidin-5-yl)-[4-(hydroxymethyl)furan-2-yl]methanone
CID 118628740
N-[2-(2,4-dichlorophenyl)ethyl]-5,6-dimethylpyridine-3-carboxamide
CID 73388060
[(1R,2S,4S)-4-[[5-[4-[(4-chloropyrazol-1-yl)methyl]-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]methyl]-2-hydroxycyclopentyl]methyl sulfamate
CID 161264408
tert-butyl N-[(3-chlorophenyl)-[5-(4-chloropyrimidine-5-carbonyl)thiophen-3-yl]methyl]carbamate
CID 118654264
[(1R,2S,4R)-4-[[5-[4-(7-chloroisoquinolin-1-yl)-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate
CID 172728784
[(1R,3S)-3-[[5-[5-methyl-4-[(3-methylphenyl)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
CID 144991693
N'-[2-(2-chlorophenoxy)acetyl]-4-ethyl-5-methylthiophene-2-carbohydrazide
CID 7601142
2-[2-(2,4-dichlorophenyl)ethylamino]-1,3-thiazole-5-carboxylic acid
CID 80571729

Frequently Asked Questions

What is the IUPAC name of [4-[[5-chloro-2-[2-(diphenylphosphorylamino)ethyl]phenyl]methyl]-5-methylthiophen-2-yl]-(4-chloropyrimidin-5-yl)methanone?
The IUPAC name of [4-[[5-chloro-2-[2-(diphenylphosphorylamino)ethyl]phenyl]methyl]-5-methylthiophen-2-yl]-(4-chloropyrimidin-5-yl)methanone (CID 171636228) is [4-[[5-chloro-2-[2-(diphenylphosphorylamino)ethyl]phenyl]methyl]-5-methylthiophen-2-yl]-(4-chloropyrimidin-5-yl)methanone.
What is the SMILES notation for [4-[[5-chloro-2-[2-(diphenylphosphorylamino)ethyl]phenyl]methyl]-5-methylthiophen-2-yl]-(4-chloropyrimidin-5-yl)methanone?
The canonical SMILES for [4-[[5-chloro-2-[2-(diphenylphosphorylamino)ethyl]phenyl]methyl]-5-methylthiophen-2-yl]-(4-chloropyrimidin-5-yl)methanone is Cc1sc(C(=O)c2cncnc2Cl)cc1Cc1cc(Cl)ccc1CCNP(=O)(c1ccccc1)c1ccccc1.
What is the InChIKey of [4-[[5-chloro-2-[2-(diphenylphosphorylamino)ethyl]phenyl]methyl]-5-methylthiophen-2-yl]-(4-chloropyrimidin-5-yl)methanone?
The InChIKey is DGHPRSBGBCHKAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26Cl2N3O2PS/c1-21-23(18-29(40-21)30(37)28-19-34-20-35-31(28)33)16-24-17-25(32)13-12-22(24)14-15-36-39(38,26-8-4-2-5-9-26)27-10-6-3-7-11-27/h2-13,17-20H,14-16H2,1H3,(H,36,38).
What are the key properties of [4-[[5-chloro-2-[2-(diphenylphosphorylamino)ethyl]phenyl]methyl]-5-methylthiophen-2-yl]-(4-chloropyrimidin-5-yl)methanone?
[4-[[5-chloro-2-[2-(diphenylphosphorylamino)ethyl]phenyl]methyl]-5-methylthiophen-2-yl]-(4-chloropyrimidin-5-yl)methanone has a molecular weight of 606.52 g/mol, XLogP of 7.04, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[5-chloro-2-[2-(diphenylphosphorylamino)ethyl]phenyl]methyl]-5-methylthiophen-2-yl]-(4-chloropyrimidin-5-yl)methanone is sourced from PubChem (CID 171636228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).