6-[4-[(3S)-3-(5-fluoro-2H-pyrimidin-1-yl)-1,2-oxazolidine-2-carbonyl]piperidin-1-yl]pyrimidine-4-carboxamide

C18H22FN7O3 — CID 154697979

IUPAC6-[4-[(3S)-3-(5-fluoro-2H-pyrimidin-1-yl)-1,2-oxazolidine-2-carbonyl]piperidin-1-yl]pyrimidine-4-carboxamide
SMILESNC(=O)c1cc(N2CCC(C(=O)N3OCC[C@H]3N3C=C(F)C=NC3)CC2)ncn1
InChIInChI=1S/C18H22FN7O3/c19-13-8-21-11-25(9-13)16-3-6-29-26(16)18(28)12-1-4-24(5-2-12)15-7-14(17(20)27)22-10-23-15/h7-10,12,16H,1-6,11H2,(H2,20,27)/t16-/m0/s1
InChIKeyXEWXAUHBLBCTGY-INIZCTEOSA-N
MW403.42 g/mol
LogP0.44
Rot. Bonds4

About 6-[4-[(3S)-3-(5-fluoro-2H-pyrimidin-1-yl)-1,2-oxazolidine-2-carbonyl]piperidin-1-yl]pyrimidine-4-carboxamide

6-[4-[(3S)-3-(5-fluoro-2H-pyrimidin-1-yl)-1,2-oxazolidine-2-carbonyl]piperidin-1-yl]pyrimidine-4-carboxamide (PubChem CID 154697979) has the molecular formula C18H22FN7O3 and a molecular weight of 403.42 g/mol. Its IUPAC name is 6-[4-[(3S)-3-(5-fluoro-2H-pyrimidin-1-yl)-1,2-oxazolidine-2-carbonyl]piperidin-1-yl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-[4-[(3S)-3-(5-fluoro-2H-pyrimidin-1-yl)-1,2-oxazolidine-2-carbonyl]piperidin-1-yl]pyrimidine-4-carboxamide
PubChem CID154697979
Molecular FormulaC18H22FN7O3
Molecular Weight403.42 g/mol
Exact Mass403.18
IUPAC Name6-[4-[(3S)-3-(5-fluoro-2H-pyrimidin-1-yl)-1,2-oxazolidine-2-carbonyl]piperidin-1-yl]pyrimidine-4-carboxamide
SMILESNC(=O)c1cc(N2CCC(C(=O)N3OCC[C@H]3N3C=C(F)C=NC3)CC2)ncn1
InChIInChI=1S/C18H22FN7O3/c19-13-8-21-11-25(9-13)16-3-6-29-26(16)18(28)12-1-4-24(5-2-12)15-7-14(17(20)27)22-10-23-15/h7-10,12,16H,1-6,11H2,(H2,20,27)/t16-/m0/s1
InChIKeyXEWXAUHBLBCTGY-INIZCTEOSA-N
XLogP0.44
TPSA117.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.42
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[(3S)-3-(5-fluoro-2H-pyrimidin-1-yl)-1,2-oxazolidine-2-carbonyl]piperidin-1-yl]pyrimidine-4-carboxamide?
The IUPAC name of 6-[4-[(3S)-3-(5-fluoro-2H-pyrimidin-1-yl)-1,2-oxazolidine-2-carbonyl]piperidin-1-yl]pyrimidine-4-carboxamide (CID 154697979) is 6-[4-[(3S)-3-(5-fluoro-2H-pyrimidin-1-yl)-1,2-oxazolidine-2-carbonyl]piperidin-1-yl]pyrimidine-4-carboxamide.
What is the SMILES notation for 6-[4-[(3S)-3-(5-fluoro-2H-pyrimidin-1-yl)-1,2-oxazolidine-2-carbonyl]piperidin-1-yl]pyrimidine-4-carboxamide?
The canonical SMILES for 6-[4-[(3S)-3-(5-fluoro-2H-pyrimidin-1-yl)-1,2-oxazolidine-2-carbonyl]piperidin-1-yl]pyrimidine-4-carboxamide is NC(=O)c1cc(N2CCC(C(=O)N3OCC[C@H]3N3C=C(F)C=NC3)CC2)ncn1.
What is the InChIKey of 6-[4-[(3S)-3-(5-fluoro-2H-pyrimidin-1-yl)-1,2-oxazolidine-2-carbonyl]piperidin-1-yl]pyrimidine-4-carboxamide?
The InChIKey is XEWXAUHBLBCTGY-INIZCTEOSA-N. The full InChI is InChI=1S/C18H22FN7O3/c19-13-8-21-11-25(9-13)16-3-6-29-26(16)18(28)12-1-4-24(5-2-12)15-7-14(17(20)27)22-10-23-15/h7-10,12,16H,1-6,11H2,(H2,20,27)/t16-/m0/s1.
What are the key properties of 6-[4-[(3S)-3-(5-fluoro-2H-pyrimidin-1-yl)-1,2-oxazolidine-2-carbonyl]piperidin-1-yl]pyrimidine-4-carboxamide?
6-[4-[(3S)-3-(5-fluoro-2H-pyrimidin-1-yl)-1,2-oxazolidine-2-carbonyl]piperidin-1-yl]pyrimidine-4-carboxamide has a molecular weight of 403.42 g/mol, XLogP of 0.44, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(3S)-3-(5-fluoro-2H-pyrimidin-1-yl)-1,2-oxazolidine-2-carbonyl]piperidin-1-yl]pyrimidine-4-carboxamide is sourced from PubChem (CID 154697979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).