2-[4-(4-chloro-2-fluorophenoxy)phenyl]-6-[[(3S)-2-oxopyrrolidin-3-yl]amino]pyrimidine-4-carboxamide

C21H17ClFN5O3 — CID 71283599

IUPAC2-[4-(4-chloro-2-fluorophenoxy)phenyl]-6-[[(3S)-2-oxopyrrolidin-3-yl]amino]pyrimidine-4-carboxamide
SMILESNC(=O)c1cc(N[C@H]2CCNC2=O)nc(-c2ccc(Oc3ccc(Cl)cc3F)cc2)n1
InChIInChI=1S/C21H17ClFN5O3/c22-12-3-6-17(14(23)9-12)31-13-4-1-11(2-5-13)20-27-16(19(24)29)10-18(28-20)26-15-7-8-25-21(15)30/h1-6,9-10,15H,7-8H2,(H2,24,29)(H,25,30)(H,26,27,28)/t15-/m0/s1
InChIKeyHICKPJYJOOIJSI-HNNXBMFYSA-N
MW441.85 g/mol
LogP3.13
Rot. Bonds6

About 2-[4-(4-chloro-2-fluorophenoxy)phenyl]-6-[[(3S)-2-oxopyrrolidin-3-yl]amino]pyrimidine-4-carboxamide

2-[4-(4-chloro-2-fluorophenoxy)phenyl]-6-[[(3S)-2-oxopyrrolidin-3-yl]amino]pyrimidine-4-carboxamide (PubChem CID 71283599) has the molecular formula C21H17ClFN5O3 and a molecular weight of 441.85 g/mol. Its IUPAC name is 2-[4-(4-chloro-2-fluorophenoxy)phenyl]-6-[[(3S)-2-oxopyrrolidin-3-yl]amino]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-[4-(4-chloro-2-fluorophenoxy)phenyl]-6-[[(3S)-2-oxopyrrolidin-3-yl]amino]pyrimidine-4-carboxamide
PubChem CID71283599
Molecular FormulaC21H17ClFN5O3
Molecular Weight441.85 g/mol
Exact Mass441.10
IUPAC Name2-[4-(4-chloro-2-fluorophenoxy)phenyl]-6-[[(3S)-2-oxopyrrolidin-3-yl]amino]pyrimidine-4-carboxamide
SMILESNC(=O)c1cc(N[C@H]2CCNC2=O)nc(-c2ccc(Oc3ccc(Cl)cc3F)cc2)n1
InChIInChI=1S/C21H17ClFN5O3/c22-12-3-6-17(14(23)9-12)31-13-4-1-11(2-5-13)20-27-16(19(24)29)10-18(28-20)26-15-7-8-25-21(15)30/h1-6,9-10,15H,7-8H2,(H2,24,29)(H,25,30)(H,26,27,28)/t15-/m0/s1
InChIKeyHICKPJYJOOIJSI-HNNXBMFYSA-N
XLogP3.13
TPSA119.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.85
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chloro-2-fluorophenoxy)phenyl]-6-[[(3S)-2-oxopyrrolidin-3-yl]amino]pyrimidine-4-carboxamide?
The IUPAC name of 2-[4-(4-chloro-2-fluorophenoxy)phenyl]-6-[[(3S)-2-oxopyrrolidin-3-yl]amino]pyrimidine-4-carboxamide (CID 71283599) is 2-[4-(4-chloro-2-fluorophenoxy)phenyl]-6-[[(3S)-2-oxopyrrolidin-3-yl]amino]pyrimidine-4-carboxamide.
What is the SMILES notation for 2-[4-(4-chloro-2-fluorophenoxy)phenyl]-6-[[(3S)-2-oxopyrrolidin-3-yl]amino]pyrimidine-4-carboxamide?
The canonical SMILES for 2-[4-(4-chloro-2-fluorophenoxy)phenyl]-6-[[(3S)-2-oxopyrrolidin-3-yl]amino]pyrimidine-4-carboxamide is NC(=O)c1cc(N[C@H]2CCNC2=O)nc(-c2ccc(Oc3ccc(Cl)cc3F)cc2)n1.
What is the InChIKey of 2-[4-(4-chloro-2-fluorophenoxy)phenyl]-6-[[(3S)-2-oxopyrrolidin-3-yl]amino]pyrimidine-4-carboxamide?
The InChIKey is HICKPJYJOOIJSI-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H17ClFN5O3/c22-12-3-6-17(14(23)9-12)31-13-4-1-11(2-5-13)20-27-16(19(24)29)10-18(28-20)26-15-7-8-25-21(15)30/h1-6,9-10,15H,7-8H2,(H2,24,29)(H,25,30)(H,26,27,28)/t15-/m0/s1.
What are the key properties of 2-[4-(4-chloro-2-fluorophenoxy)phenyl]-6-[[(3S)-2-oxopyrrolidin-3-yl]amino]pyrimidine-4-carboxamide?
2-[4-(4-chloro-2-fluorophenoxy)phenyl]-6-[[(3S)-2-oxopyrrolidin-3-yl]amino]pyrimidine-4-carboxamide has a molecular weight of 441.85 g/mol, XLogP of 3.13, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chloro-2-fluorophenoxy)phenyl]-6-[[(3S)-2-oxopyrrolidin-3-yl]amino]pyrimidine-4-carboxamide is sourced from PubChem (CID 71283599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).