N-[(2,4-dichlorophenyl)methyl]-1-(5-fluoro-4-methoxypyrimidin-2-yl)pyrrolidin-3-amine

C16H17Cl2FN4O — CID 66855357

IUPACN-[(2,4-dichlorophenyl)methyl]-1-(5-fluoro-4-methoxypyrimidin-2-yl)pyrrolidin-3-amine
SMILESCOc1nc(N2CCC(NCc3ccc(Cl)cc3Cl)C2)ncc1F
InChIInChI=1S/C16H17Cl2FN4O/c1-24-15-14(19)8-21-16(22-15)23-5-4-12(9-23)20-7-10-2-3-11(17)6-13(10)18/h2-3,6,8,12,20H,4-5,7,9H2,1H3
InChIKeySIIJMPCHYBBFOS-UHFFFAOYSA-N
MW371.24 g/mol
LogP3.30
Rot. Bonds5

About N-[(2,4-dichlorophenyl)methyl]-1-(5-fluoro-4-methoxypyrimidin-2-yl)pyrrolidin-3-amine

N-[(2,4-dichlorophenyl)methyl]-1-(5-fluoro-4-methoxypyrimidin-2-yl)pyrrolidin-3-amine (PubChem CID 66855357) has the molecular formula C16H17Cl2FN4O and a molecular weight of 371.24 g/mol. Its IUPAC name is N-[(2,4-dichlorophenyl)methyl]-1-(5-fluoro-4-methoxypyrimidin-2-yl)pyrrolidin-3-amine.

Molecular Properties

Compound NameN-[(2,4-dichlorophenyl)methyl]-1-(5-fluoro-4-methoxypyrimidin-2-yl)pyrrolidin-3-amine
PubChem CID66855357
Molecular FormulaC16H17Cl2FN4O
Molecular Weight371.24 g/mol
Exact Mass370.08
IUPAC NameN-[(2,4-dichlorophenyl)methyl]-1-(5-fluoro-4-methoxypyrimidin-2-yl)pyrrolidin-3-amine
SMILESCOc1nc(N2CCC(NCc3ccc(Cl)cc3Cl)C2)ncc1F
InChIInChI=1S/C16H17Cl2FN4O/c1-24-15-14(19)8-21-16(22-15)23-5-4-12(9-23)20-7-10-2-3-11(17)6-13(10)18/h2-3,6,8,12,20H,4-5,7,9H2,1H3
InChIKeySIIJMPCHYBBFOS-UHFFFAOYSA-N
XLogP3.30
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.24
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2,4-dichlorophenyl)methyl]-1-(5-ethylpyrimidin-2-yl)pyrrolidin-3-amine
CID 68963336
(3S)-N-[(2,4-dichlorophenyl)methyl]-1-(5-iodo-2-pyridinyl)pyrrolidin-3-amine
CID 66854641
N-[(4-bromo-2-fluorophenyl)methyl]-1-(5-bromopyrimidin-2-yl)pyrrolidin-3-amine
CID 66854252
2-[(3S)-3-[(2,4-dichlorophenyl)methylamino]pyrrolidin-1-yl]-1,3-thiazole-5-carbonitrile
CID 68957374
(3S)-N-[(2,4-dichlorophenyl)methyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-amine;hydrochloride
CID 87635490
N-[(2,4-dichlorophenyl)methyl]-1-(3-nitro-2-pyridinyl)pyrrolidin-3-amine
CID 68962708
(3S)-1-(5-bromopyrimidin-2-yl)-N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine
CID 140532256
N-[(2,4-dichlorophenyl)methyl]-1-(5-nitrothiophen-2-yl)pyrrolidin-3-amine
CID 77197484
N-[(5-chloro-2-methoxyphenyl)methyl]-1-pyrimidin-2-ylpiperidin-4-amine
CID 56814864
(3R)-1-(3-chloro-4-fluorophenyl)-N-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-amine
CID 97340201
(3S)-1-(5-bromopyrimidin-2-yl)-N-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine
CID 87180400
(3S)-1-(5-chloro-2-pyridinyl)-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine
CID 59860364

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dichlorophenyl)methyl]-1-(5-fluoro-4-methoxypyrimidin-2-yl)pyrrolidin-3-amine?
The IUPAC name of N-[(2,4-dichlorophenyl)methyl]-1-(5-fluoro-4-methoxypyrimidin-2-yl)pyrrolidin-3-amine (CID 66855357) is N-[(2,4-dichlorophenyl)methyl]-1-(5-fluoro-4-methoxypyrimidin-2-yl)pyrrolidin-3-amine.
What is the SMILES notation for N-[(2,4-dichlorophenyl)methyl]-1-(5-fluoro-4-methoxypyrimidin-2-yl)pyrrolidin-3-amine?
The canonical SMILES for N-[(2,4-dichlorophenyl)methyl]-1-(5-fluoro-4-methoxypyrimidin-2-yl)pyrrolidin-3-amine is COc1nc(N2CCC(NCc3ccc(Cl)cc3Cl)C2)ncc1F.
What is the InChIKey of N-[(2,4-dichlorophenyl)methyl]-1-(5-fluoro-4-methoxypyrimidin-2-yl)pyrrolidin-3-amine?
The InChIKey is SIIJMPCHYBBFOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Cl2FN4O/c1-24-15-14(19)8-21-16(22-15)23-5-4-12(9-23)20-7-10-2-3-11(17)6-13(10)18/h2-3,6,8,12,20H,4-5,7,9H2,1H3.
What are the key properties of N-[(2,4-dichlorophenyl)methyl]-1-(5-fluoro-4-methoxypyrimidin-2-yl)pyrrolidin-3-amine?
N-[(2,4-dichlorophenyl)methyl]-1-(5-fluoro-4-methoxypyrimidin-2-yl)pyrrolidin-3-amine has a molecular weight of 371.24 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dichlorophenyl)methyl]-1-(5-fluoro-4-methoxypyrimidin-2-yl)pyrrolidin-3-amine is sourced from PubChem (CID 66855357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).