(4-aminophenyl)-[(3S)-3-[(5-chloropyrimidin-2-yl)methyl]pyrrolidin-1-yl]methanone

C16H17ClN4O — CID 159950056

IUPAC(4-aminophenyl)-[(3S)-3-[(5-chloropyrimidin-2-yl)methyl]pyrrolidin-1-yl]methanone
SMILESNc1ccc(C(=O)N2CC[C@@H](Cc3ncc(Cl)cn3)C2)cc1
InChIInChI=1S/C16H17ClN4O/c17-13-8-19-15(20-9-13)7-11-5-6-21(10-11)16(22)12-1-3-14(18)4-2-12/h1-4,8-9,11H,5-7,10,18H2/t11-/m0/s1
InChIKeyXEQQXAXYXHEALV-NSHDSACASA-N
MW316.79 g/mol
LogP2.42
Rot. Bonds3

About (4-aminophenyl)-[(3S)-3-[(5-chloropyrimidin-2-yl)methyl]pyrrolidin-1-yl]methanone

(4-aminophenyl)-[(3S)-3-[(5-chloropyrimidin-2-yl)methyl]pyrrolidin-1-yl]methanone (PubChem CID 159950056) has the molecular formula C16H17ClN4O and a molecular weight of 316.79 g/mol. Its IUPAC name is (4-aminophenyl)-[(3S)-3-[(5-chloropyrimidin-2-yl)methyl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(4-aminophenyl)-[(3S)-3-[(5-chloropyrimidin-2-yl)methyl]pyrrolidin-1-yl]methanone
PubChem CID159950056
Molecular FormulaC16H17ClN4O
Molecular Weight316.79 g/mol
Exact Mass316.11
IUPAC Name(4-aminophenyl)-[(3S)-3-[(5-chloropyrimidin-2-yl)methyl]pyrrolidin-1-yl]methanone
SMILESNc1ccc(C(=O)N2CC[C@@H](Cc3ncc(Cl)cn3)C2)cc1
InChIInChI=1S/C16H17ClN4O/c17-13-8-19-15(20-9-13)7-11-5-6-21(10-11)16(22)12-1-3-14(18)4-2-12/h1-4,8-9,11H,5-7,10,18H2/t11-/m0/s1
InChIKeyXEQQXAXYXHEALV-NSHDSACASA-N
XLogP2.42
TPSA72.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.79
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[4-[(3S)-3-[(5-chloropyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide
CID 159250541
(4-chlorophenyl)-[(3S)-3-(1,3-thiazol-2-ylmethyl)pyrrolidin-1-yl]methanone
CID 125016946
(3-aminopyrrolidin-1-yl)-(4-chlorophenyl)methanone
CID 59657899
(4-aminophenyl)-(3-hydroxypyrrolidin-1-yl)methanone
CID 62916792
(4-aminophenyl)-[(3S)-3-[(5-chloropyrimidin-2-yl)methyl]pyrrolidin-1-yl]methanone;(E)-N-[4-[(3S)-3-[(5-chloropyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide;[(3S)-3-[(5-chloropyrimidin-2-yl)methyl]pyrrolidin-1-yl]-(4-methylphenyl)methanone;5-chloro-2-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidine;(E)-4-(dimethylamino)but-2-enoyl chloride;4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
CID 160818903
(6-amino-3-pyridinyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 112628622
(4-methylphenyl)-[3-[(5-methyl-2-pyridinyl)methyl]pyrrolidin-1-yl]methanone
CID 130315755
[(3S)-3-aminopyrrolidin-1-yl]-(6-chloro-3-pyridinyl)methanone
CID 129415328
[(3S)-3-aminopyrrolidin-1-yl]-[4-(4-chlorophenyl)phenyl]methanone
CID 175436371
(4-bromophenyl)-[3-(chloromethyl)pyrrolidin-1-yl]methanone
CID 63396170
[3-(aminomethyl)azetidin-1-yl]-(4-aminophenyl)methanone
CID 123420430
2-[1-(4-aminobenzoyl)piperidin-3-yl]acetic acid
CID 62690994

Frequently Asked Questions

What is the IUPAC name of (4-aminophenyl)-[(3S)-3-[(5-chloropyrimidin-2-yl)methyl]pyrrolidin-1-yl]methanone?
The IUPAC name of (4-aminophenyl)-[(3S)-3-[(5-chloropyrimidin-2-yl)methyl]pyrrolidin-1-yl]methanone (CID 159950056) is (4-aminophenyl)-[(3S)-3-[(5-chloropyrimidin-2-yl)methyl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for (4-aminophenyl)-[(3S)-3-[(5-chloropyrimidin-2-yl)methyl]pyrrolidin-1-yl]methanone?
The canonical SMILES for (4-aminophenyl)-[(3S)-3-[(5-chloropyrimidin-2-yl)methyl]pyrrolidin-1-yl]methanone is Nc1ccc(C(=O)N2CC[C@@H](Cc3ncc(Cl)cn3)C2)cc1.
What is the InChIKey of (4-aminophenyl)-[(3S)-3-[(5-chloropyrimidin-2-yl)methyl]pyrrolidin-1-yl]methanone?
The InChIKey is XEQQXAXYXHEALV-NSHDSACASA-N. The full InChI is InChI=1S/C16H17ClN4O/c17-13-8-19-15(20-9-13)7-11-5-6-21(10-11)16(22)12-1-3-14(18)4-2-12/h1-4,8-9,11H,5-7,10,18H2/t11-/m0/s1.
What are the key properties of (4-aminophenyl)-[(3S)-3-[(5-chloropyrimidin-2-yl)methyl]pyrrolidin-1-yl]methanone?
(4-aminophenyl)-[(3S)-3-[(5-chloropyrimidin-2-yl)methyl]pyrrolidin-1-yl]methanone has a molecular weight of 316.79 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-aminophenyl)-[(3S)-3-[(5-chloropyrimidin-2-yl)methyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 159950056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).