carbonic acid;6-(3-cyclopentylphenyl)-N-[2-(2,4-dichlorophenyl)ethyl]-2-methoxypyrimidin-4-amine

C25H27Cl2N3O4 — CID 70375638

IUPACcarbonic acid;6-(3-cyclopentylphenyl)-N-[2-(2,4-dichlorophenyl)ethyl]-2-methoxypyrimidin-4-amine
SMILESCOc1nc(NCCc2ccc(Cl)cc2Cl)cc(-c2cccc(C3CCCC3)c2)n1.O=C(O)O
InChIInChI=1S/C24H25Cl2N3O.CH2O3/c1-30-24-28-22(19-8-4-7-18(13-19)16-5-2-3-6-16)15-23(29-24)27-12-11-17-9-10-20(25)14-21(17)26;2-1(3)4/h4,7-10,13-16H,2-3,5-6,11-12H2,1H3,(H,27,28,29);(H2,2,3,4)
InChIKeyVXCPEIUWCPMSON-UHFFFAOYSA-N
MW504.41 g/mol
LogP6.99
Rot. Bonds7

About carbonic acid;6-(3-cyclopentylphenyl)-N-[2-(2,4-dichlorophenyl)ethyl]-2-methoxypyrimidin-4-amine

carbonic acid;6-(3-cyclopentylphenyl)-N-[2-(2,4-dichlorophenyl)ethyl]-2-methoxypyrimidin-4-amine (PubChem CID 70375638) has the molecular formula C25H27Cl2N3O4 and a molecular weight of 504.41 g/mol. Its IUPAC name is carbonic acid;6-(3-cyclopentylphenyl)-N-[2-(2,4-dichlorophenyl)ethyl]-2-methoxypyrimidin-4-amine.

Molecular Properties

Compound Namecarbonic acid;6-(3-cyclopentylphenyl)-N-[2-(2,4-dichlorophenyl)ethyl]-2-methoxypyrimidin-4-amine
PubChem CID70375638
Molecular FormulaC25H27Cl2N3O4
Molecular Weight504.41 g/mol
Exact Mass503.14
IUPAC Namecarbonic acid;6-(3-cyclopentylphenyl)-N-[2-(2,4-dichlorophenyl)ethyl]-2-methoxypyrimidin-4-amine
SMILESCOc1nc(NCCc2ccc(Cl)cc2Cl)cc(-c2cccc(C3CCCC3)c2)n1.O=C(O)O
InChIInChI=1S/C24H25Cl2N3O.CH2O3/c1-30-24-28-22(19-8-4-7-18(13-19)16-5-2-3-6-16)15-23(29-24)27-12-11-17-9-10-20(25)14-21(17)26;2-1(3)4/h4,7-10,13-16H,2-3,5-6,11-12H2,1H3,(H,27,28,29);(H2,2,3,4)
InChIKeyVXCPEIUWCPMSON-UHFFFAOYSA-N
XLogP6.99
TPSA104.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.41
LogP ≤ 56.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]phenyl]-N-ethylsulfinyl-2,2-difluoroacetamide
CID 143652168
1-ethoxycarbonyloxyethyl 2-[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]phenyl]-2-methylpropanoate;hydrochloride
CID 69070383
N-[1-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]piperidin-4-yl]acetamide
CID 24816077
1-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]-N-methylsulfonylpiperidine-3-carboxamide
CID 24816231
N-tert-butylsulfonyl-1-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]piperidine-3-carboxamide
CID 24816233
N-cyclopentyl-6-[2-(2,4-dichlorophenyl)ethylamino]-2-methylpyrimidine-4-carboxamide
CID 109363323
2-[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-ethylpyrimidin-4-yl]phenyl]-2,2-difluoroacetic acid
CID 71106615
2-[[3-[6-[2-(2-chloro-6-fluorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]phenyl]methoxy]acetic acid
CID 11698018
1-[5-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]piperidine-4-carboxylic acid
CID 70375636
N-[2-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-2-methoxy-6-phenylpyrimidin-4-amine
CID 141138716
methyl 2-[3-[4-[2-(2,4-dichlorophenyl)ethylamino]-6-methoxy-5-methyl-2-pyridinyl]phenoxy]acetate
CID 163724747
6-N-[2-(2,4-dichlorophenyl)ethyl]-2-N-methylpyridine-2,6-diamine
CID 80785532

Frequently Asked Questions

What is the IUPAC name of carbonic acid;6-(3-cyclopentylphenyl)-N-[2-(2,4-dichlorophenyl)ethyl]-2-methoxypyrimidin-4-amine?
The IUPAC name of carbonic acid;6-(3-cyclopentylphenyl)-N-[2-(2,4-dichlorophenyl)ethyl]-2-methoxypyrimidin-4-amine (CID 70375638) is carbonic acid;6-(3-cyclopentylphenyl)-N-[2-(2,4-dichlorophenyl)ethyl]-2-methoxypyrimidin-4-amine.
What is the SMILES notation for carbonic acid;6-(3-cyclopentylphenyl)-N-[2-(2,4-dichlorophenyl)ethyl]-2-methoxypyrimidin-4-amine?
The canonical SMILES for carbonic acid;6-(3-cyclopentylphenyl)-N-[2-(2,4-dichlorophenyl)ethyl]-2-methoxypyrimidin-4-amine is COc1nc(NCCc2ccc(Cl)cc2Cl)cc(-c2cccc(C3CCCC3)c2)n1.O=C(O)O.
What is the InChIKey of carbonic acid;6-(3-cyclopentylphenyl)-N-[2-(2,4-dichlorophenyl)ethyl]-2-methoxypyrimidin-4-amine?
The InChIKey is VXCPEIUWCPMSON-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25Cl2N3O.CH2O3/c1-30-24-28-22(19-8-4-7-18(13-19)16-5-2-3-6-16)15-23(29-24)27-12-11-17-9-10-20(25)14-21(17)26;2-1(3)4/h4,7-10,13-16H,2-3,5-6,11-12H2,1H3,(H,27,28,29);(H2,2,3,4).
What are the key properties of carbonic acid;6-(3-cyclopentylphenyl)-N-[2-(2,4-dichlorophenyl)ethyl]-2-methoxypyrimidin-4-amine?
carbonic acid;6-(3-cyclopentylphenyl)-N-[2-(2,4-dichlorophenyl)ethyl]-2-methoxypyrimidin-4-amine has a molecular weight of 504.41 g/mol, XLogP of 6.99, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for carbonic acid;6-(3-cyclopentylphenyl)-N-[2-(2,4-dichlorophenyl)ethyl]-2-methoxypyrimidin-4-amine is sourced from PubChem (CID 70375638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).