2-[(3R,4S)-3-amino-4-hydroxypyrrolidin-1-yl]-5-(2,3-dichlorophenyl)-6-methylpyrimidine-4-carboxamide

C16H17Cl2N5O2 — CID 155089393

IUPAC2-[(3R,4S)-3-amino-4-hydroxypyrrolidin-1-yl]-5-(2,3-dichlorophenyl)-6-methylpyrimidine-4-carboxamide
SMILESCc1nc(N2C[C@@H](N)[C@@H](O)C2)nc(C(N)=O)c1-c1cccc(Cl)c1Cl
InChIInChI=1S/C16H17Cl2N5O2/c1-7-12(8-3-2-4-9(17)13(8)18)14(15(20)25)22-16(21-7)23-5-10(19)11(24)6-23/h2-4,10-11,24H,5-6,19H2,1H3,(H2,20,25)/t10-,11+/m1/s1
InChIKeyHTHQAPAUUPTFGS-MNOVXSKESA-N
MW382.25 g/mol
LogP1.37
Rot. Bonds3

About 2-[(3R,4S)-3-amino-4-hydroxypyrrolidin-1-yl]-5-(2,3-dichlorophenyl)-6-methylpyrimidine-4-carboxamide

2-[(3R,4S)-3-amino-4-hydroxypyrrolidin-1-yl]-5-(2,3-dichlorophenyl)-6-methylpyrimidine-4-carboxamide (PubChem CID 155089393) has the molecular formula C16H17Cl2N5O2 and a molecular weight of 382.25 g/mol. Its IUPAC name is 2-[(3R,4S)-3-amino-4-hydroxypyrrolidin-1-yl]-5-(2,3-dichlorophenyl)-6-methylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-[(3R,4S)-3-amino-4-hydroxypyrrolidin-1-yl]-5-(2,3-dichlorophenyl)-6-methylpyrimidine-4-carboxamide
PubChem CID155089393
Molecular FormulaC16H17Cl2N5O2
Molecular Weight382.25 g/mol
Exact Mass381.08
IUPAC Name2-[(3R,4S)-3-amino-4-hydroxypyrrolidin-1-yl]-5-(2,3-dichlorophenyl)-6-methylpyrimidine-4-carboxamide
SMILESCc1nc(N2C[C@@H](N)[C@@H](O)C2)nc(C(N)=O)c1-c1cccc(Cl)c1Cl
InChIInChI=1S/C16H17Cl2N5O2/c1-7-12(8-3-2-4-9(17)13(8)18)14(15(20)25)22-16(21-7)23-5-10(19)11(24)6-23/h2-4,10-11,24H,5-6,19H2,1H3,(H2,20,25)/t10-,11+/m1/s1
InChIKeyHTHQAPAUUPTFGS-MNOVXSKESA-N
XLogP1.37
TPSA118.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.25
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-3-amino-4-hydroxypyrrolidin-1-yl]-5-(2,3-dichlorophenyl)-6-methylpyrimidine-4-carboxamide?
The IUPAC name of 2-[(3R,4S)-3-amino-4-hydroxypyrrolidin-1-yl]-5-(2,3-dichlorophenyl)-6-methylpyrimidine-4-carboxamide (CID 155089393) is 2-[(3R,4S)-3-amino-4-hydroxypyrrolidin-1-yl]-5-(2,3-dichlorophenyl)-6-methylpyrimidine-4-carboxamide.
What is the SMILES notation for 2-[(3R,4S)-3-amino-4-hydroxypyrrolidin-1-yl]-5-(2,3-dichlorophenyl)-6-methylpyrimidine-4-carboxamide?
The canonical SMILES for 2-[(3R,4S)-3-amino-4-hydroxypyrrolidin-1-yl]-5-(2,3-dichlorophenyl)-6-methylpyrimidine-4-carboxamide is Cc1nc(N2C[C@@H](N)[C@@H](O)C2)nc(C(N)=O)c1-c1cccc(Cl)c1Cl.
What is the InChIKey of 2-[(3R,4S)-3-amino-4-hydroxypyrrolidin-1-yl]-5-(2,3-dichlorophenyl)-6-methylpyrimidine-4-carboxamide?
The InChIKey is HTHQAPAUUPTFGS-MNOVXSKESA-N. The full InChI is InChI=1S/C16H17Cl2N5O2/c1-7-12(8-3-2-4-9(17)13(8)18)14(15(20)25)22-16(21-7)23-5-10(19)11(24)6-23/h2-4,10-11,24H,5-6,19H2,1H3,(H2,20,25)/t10-,11+/m1/s1.
What are the key properties of 2-[(3R,4S)-3-amino-4-hydroxypyrrolidin-1-yl]-5-(2,3-dichlorophenyl)-6-methylpyrimidine-4-carboxamide?
2-[(3R,4S)-3-amino-4-hydroxypyrrolidin-1-yl]-5-(2,3-dichlorophenyl)-6-methylpyrimidine-4-carboxamide has a molecular weight of 382.25 g/mol, XLogP of 1.37, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-3-amino-4-hydroxypyrrolidin-1-yl]-5-(2,3-dichlorophenyl)-6-methylpyrimidine-4-carboxamide is sourced from PubChem (CID 155089393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).