(3R,4S)-4-(2,4-dichlorophenyl)-1-[5-(4-methoxyphenyl)pyrimidin-2-yl]pyrrolidin-3-amine

C21H20Cl2N4O — CID 23647098

IUPAC(3R,4S)-4-(2,4-dichlorophenyl)-1-[5-(4-methoxyphenyl)pyrimidin-2-yl]pyrrolidin-3-amine
SMILESCOc1ccc(-c2cnc(N3C[C@H](c4ccc(Cl)cc4Cl)[C@@H](N)C3)nc2)cc1
InChIInChI=1S/C21H20Cl2N4O/c1-28-16-5-2-13(3-6-16)14-9-25-21(26-10-14)27-11-18(20(24)12-27)17-7-4-15(22)8-19(17)23/h2-10,18,20H,11-12,24H2,1H3/t18-,20+/m1/s1
InChIKeyMGPCIBLVBGADEC-QUCCMNQESA-N
MW415.32 g/mol
LogP4.39
Rot. Bonds4

About (3R,4S)-4-(2,4-dichlorophenyl)-1-[5-(4-methoxyphenyl)pyrimidin-2-yl]pyrrolidin-3-amine

(3R,4S)-4-(2,4-dichlorophenyl)-1-[5-(4-methoxyphenyl)pyrimidin-2-yl]pyrrolidin-3-amine (PubChem CID 23647098) has the molecular formula C21H20Cl2N4O and a molecular weight of 415.32 g/mol. Its IUPAC name is (3R,4S)-4-(2,4-dichlorophenyl)-1-[5-(4-methoxyphenyl)pyrimidin-2-yl]pyrrolidin-3-amine.

Molecular Properties

Compound Name(3R,4S)-4-(2,4-dichlorophenyl)-1-[5-(4-methoxyphenyl)pyrimidin-2-yl]pyrrolidin-3-amine
PubChem CID23647098
Molecular FormulaC21H20Cl2N4O
Molecular Weight415.32 g/mol
Exact Mass414.10
IUPAC Name(3R,4S)-4-(2,4-dichlorophenyl)-1-[5-(4-methoxyphenyl)pyrimidin-2-yl]pyrrolidin-3-amine
SMILESCOc1ccc(-c2cnc(N3C[C@H](c4ccc(Cl)cc4Cl)[C@@H](N)C3)nc2)cc1
InChIInChI=1S/C21H20Cl2N4O/c1-28-16-5-2-13(3-6-16)14-9-25-21(26-10-14)27-11-18(20(24)12-27)17-7-4-15(22)8-19(17)23/h2-10,18,20H,11-12,24H2,1H3/t18-,20+/m1/s1
InChIKeyMGPCIBLVBGADEC-QUCCMNQESA-N
XLogP4.39
TPSA64.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.32
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-(2,4-dichlorophenyl)-1-[5-(4-methoxyphenyl)pyrimidin-2-yl]pyrrolidin-3-amine?
The IUPAC name of (3R,4S)-4-(2,4-dichlorophenyl)-1-[5-(4-methoxyphenyl)pyrimidin-2-yl]pyrrolidin-3-amine (CID 23647098) is (3R,4S)-4-(2,4-dichlorophenyl)-1-[5-(4-methoxyphenyl)pyrimidin-2-yl]pyrrolidin-3-amine.
What is the SMILES notation for (3R,4S)-4-(2,4-dichlorophenyl)-1-[5-(4-methoxyphenyl)pyrimidin-2-yl]pyrrolidin-3-amine?
The canonical SMILES for (3R,4S)-4-(2,4-dichlorophenyl)-1-[5-(4-methoxyphenyl)pyrimidin-2-yl]pyrrolidin-3-amine is COc1ccc(-c2cnc(N3C[C@H](c4ccc(Cl)cc4Cl)[C@@H](N)C3)nc2)cc1.
What is the InChIKey of (3R,4S)-4-(2,4-dichlorophenyl)-1-[5-(4-methoxyphenyl)pyrimidin-2-yl]pyrrolidin-3-amine?
The InChIKey is MGPCIBLVBGADEC-QUCCMNQESA-N. The full InChI is InChI=1S/C21H20Cl2N4O/c1-28-16-5-2-13(3-6-16)14-9-25-21(26-10-14)27-11-18(20(24)12-27)17-7-4-15(22)8-19(17)23/h2-10,18,20H,11-12,24H2,1H3/t18-,20+/m1/s1.
What are the key properties of (3R,4S)-4-(2,4-dichlorophenyl)-1-[5-(4-methoxyphenyl)pyrimidin-2-yl]pyrrolidin-3-amine?
(3R,4S)-4-(2,4-dichlorophenyl)-1-[5-(4-methoxyphenyl)pyrimidin-2-yl]pyrrolidin-3-amine has a molecular weight of 415.32 g/mol, XLogP of 4.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-(2,4-dichlorophenyl)-1-[5-(4-methoxyphenyl)pyrimidin-2-yl]pyrrolidin-3-amine is sourced from PubChem (CID 23647098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).