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

C21H18FN5O3 — CID 71283683

IUPAC2-[4-(4-fluorophenoxy)phenyl]-6-[[(3S)-2-oxopyrrolidin-3-yl]amino]pyrimidine-4-carboxamide
SMILESNC(=O)c1cc(N[C@H]2CCNC2=O)nc(-c2ccc(Oc3ccc(F)cc3)cc2)n1
InChIInChI=1S/C21H18FN5O3/c22-13-3-7-15(8-4-13)30-14-5-1-12(2-6-14)20-26-17(19(23)28)11-18(27-20)25-16-9-10-24-21(16)29/h1-8,11,16H,9-10H2,(H2,23,28)(H,24,29)(H,25,26,27)/t16-/m0/s1
InChIKeyCCBSICWZDFRVAU-INIZCTEOSA-N
MW407.41 g/mol
LogP2.47
Rot. Bonds6

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

2-[4-(4-fluorophenoxy)phenyl]-6-[[(3S)-2-oxopyrrolidin-3-yl]amino]pyrimidine-4-carboxamide (PubChem CID 71283683) has the molecular formula C21H18FN5O3 and a molecular weight of 407.41 g/mol. Its IUPAC name is 2-[4-(4-fluorophenoxy)phenyl]-6-[[(3S)-2-oxopyrrolidin-3-yl]amino]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-[4-(4-fluorophenoxy)phenyl]-6-[[(3S)-2-oxopyrrolidin-3-yl]amino]pyrimidine-4-carboxamide
PubChem CID71283683
Molecular FormulaC21H18FN5O3
Molecular Weight407.41 g/mol
Exact Mass407.14
IUPAC Name2-[4-(4-fluorophenoxy)phenyl]-6-[[(3S)-2-oxopyrrolidin-3-yl]amino]pyrimidine-4-carboxamide
SMILESNC(=O)c1cc(N[C@H]2CCNC2=O)nc(-c2ccc(Oc3ccc(F)cc3)cc2)n1
InChIInChI=1S/C21H18FN5O3/c22-13-3-7-15(8-4-13)30-14-5-1-12(2-6-14)20-26-17(19(23)28)11-18(27-20)25-16-9-10-24-21(16)29/h1-8,11,16H,9-10H2,(H2,23,28)(H,24,29)(H,25,26,27)/t16-/m0/s1
InChIKeyCCBSICWZDFRVAU-INIZCTEOSA-N
XLogP2.47
TPSA119.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.41
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluorophenoxy)phenyl]-6-[[(3S)-2-oxopyrrolidin-3-yl]amino]pyrimidine-4-carboxamide?
The IUPAC name of 2-[4-(4-fluorophenoxy)phenyl]-6-[[(3S)-2-oxopyrrolidin-3-yl]amino]pyrimidine-4-carboxamide (CID 71283683) is 2-[4-(4-fluorophenoxy)phenyl]-6-[[(3S)-2-oxopyrrolidin-3-yl]amino]pyrimidine-4-carboxamide.
What is the SMILES notation for 2-[4-(4-fluorophenoxy)phenyl]-6-[[(3S)-2-oxopyrrolidin-3-yl]amino]pyrimidine-4-carboxamide?
The canonical SMILES for 2-[4-(4-fluorophenoxy)phenyl]-6-[[(3S)-2-oxopyrrolidin-3-yl]amino]pyrimidine-4-carboxamide is NC(=O)c1cc(N[C@H]2CCNC2=O)nc(-c2ccc(Oc3ccc(F)cc3)cc2)n1.
What is the InChIKey of 2-[4-(4-fluorophenoxy)phenyl]-6-[[(3S)-2-oxopyrrolidin-3-yl]amino]pyrimidine-4-carboxamide?
The InChIKey is CCBSICWZDFRVAU-INIZCTEOSA-N. The full InChI is InChI=1S/C21H18FN5O3/c22-13-3-7-15(8-4-13)30-14-5-1-12(2-6-14)20-26-17(19(23)28)11-18(27-20)25-16-9-10-24-21(16)29/h1-8,11,16H,9-10H2,(H2,23,28)(H,24,29)(H,25,26,27)/t16-/m0/s1.
What are the key properties of 2-[4-(4-fluorophenoxy)phenyl]-6-[[(3S)-2-oxopyrrolidin-3-yl]amino]pyrimidine-4-carboxamide?
2-[4-(4-fluorophenoxy)phenyl]-6-[[(3S)-2-oxopyrrolidin-3-yl]amino]pyrimidine-4-carboxamide has a molecular weight of 407.41 g/mol, XLogP of 2.47, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluorophenoxy)phenyl]-6-[[(3S)-2-oxopyrrolidin-3-yl]amino]pyrimidine-4-carboxamide is sourced from PubChem (CID 71283683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).