2-[6-(1-but-2-ynoylpiperidin-4-yl)-1,4,5,6-tetrahydropyrimidin-2-yl]-3-[4-(2,4-difluorophenoxy)phenyl]-3-imino-N-methylpropanamide

C29H31F2N5O3 — CID 123843414

IUPAC2-[6-(1-but-2-ynoylpiperidin-4-yl)-1,4,5,6-tetrahydropyrimidin-2-yl]-3-[4-(2,4-difluorophenoxy)phenyl]-3-imino-N-methylpropanamide
SMILES[H]/N=C(\c1ccc(Oc2ccc(F)cc2F)cc1)C(C(=O)NC)C1=NCCC(C2CCN(C(=O)C#CC)CC2)N1
InChIInChI=1S/C29H31F2N5O3/c1-3-4-25(37)36-15-12-18(13-16-36)23-11-14-34-28(35-23)26(29(38)33-2)27(32)19-5-8-21(9-6-19)39-24-10-7-20(30)17-22(24)31/h5-10,17-18,23,26,32H,11-16H2,1-2H3,(H,33,38)(H,34,35)/b32-27+
InChIKeyWTFXNTPERMIXJR-QVAGMWBUSA-N
MW535.60 g/mol
LogP3.51
Rot. Bonds7

About 2-[6-(1-but-2-ynoylpiperidin-4-yl)-1,4,5,6-tetrahydropyrimidin-2-yl]-3-[4-(2,4-difluorophenoxy)phenyl]-3-imino-N-methylpropanamide

2-[6-(1-but-2-ynoylpiperidin-4-yl)-1,4,5,6-tetrahydropyrimidin-2-yl]-3-[4-(2,4-difluorophenoxy)phenyl]-3-imino-N-methylpropanamide (PubChem CID 123843414) has the molecular formula C29H31F2N5O3 and a molecular weight of 535.60 g/mol. Its IUPAC name is 2-[6-(1-but-2-ynoylpiperidin-4-yl)-1,4,5,6-tetrahydropyrimidin-2-yl]-3-[4-(2,4-difluorophenoxy)phenyl]-3-imino-N-methylpropanamide.

Molecular Properties

Compound Name2-[6-(1-but-2-ynoylpiperidin-4-yl)-1,4,5,6-tetrahydropyrimidin-2-yl]-3-[4-(2,4-difluorophenoxy)phenyl]-3-imino-N-methylpropanamide
PubChem CID123843414
Molecular FormulaC29H31F2N5O3
Molecular Weight535.60 g/mol
Exact Mass535.24
IUPAC Name2-[6-(1-but-2-ynoylpiperidin-4-yl)-1,4,5,6-tetrahydropyrimidin-2-yl]-3-[4-(2,4-difluorophenoxy)phenyl]-3-imino-N-methylpropanamide
SMILES[H]/N=C(\c1ccc(Oc2ccc(F)cc2F)cc1)C(C(=O)NC)C1=NCCC(C2CCN(C(=O)C#CC)CC2)N1
InChIInChI=1S/C29H31F2N5O3/c1-3-4-25(37)36-15-12-18(13-16-36)23-11-14-34-28(35-23)26(29(38)33-2)27(32)19-5-8-21(9-6-19)39-24-10-7-20(30)17-22(24)31/h5-10,17-18,23,26,32H,11-16H2,1-2H3,(H,33,38)(H,34,35)/b32-27+
InChIKeyWTFXNTPERMIXJR-QVAGMWBUSA-N
XLogP3.51
TPSA106.88 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.60
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(1-but-2-ynoylpiperidin-4-yl)-1,4,5,6-tetrahydropyrimidin-2-yl]-3-[4-(2,4-difluorophenoxy)phenyl]-3-imino-N-methylpropanamide?
The IUPAC name of 2-[6-(1-but-2-ynoylpiperidin-4-yl)-1,4,5,6-tetrahydropyrimidin-2-yl]-3-[4-(2,4-difluorophenoxy)phenyl]-3-imino-N-methylpropanamide (CID 123843414) is 2-[6-(1-but-2-ynoylpiperidin-4-yl)-1,4,5,6-tetrahydropyrimidin-2-yl]-3-[4-(2,4-difluorophenoxy)phenyl]-3-imino-N-methylpropanamide.
What is the SMILES notation for 2-[6-(1-but-2-ynoylpiperidin-4-yl)-1,4,5,6-tetrahydropyrimidin-2-yl]-3-[4-(2,4-difluorophenoxy)phenyl]-3-imino-N-methylpropanamide?
The canonical SMILES for 2-[6-(1-but-2-ynoylpiperidin-4-yl)-1,4,5,6-tetrahydropyrimidin-2-yl]-3-[4-(2,4-difluorophenoxy)phenyl]-3-imino-N-methylpropanamide is [H]/N=C(\c1ccc(Oc2ccc(F)cc2F)cc1)C(C(=O)NC)C1=NCCC(C2CCN(C(=O)C#CC)CC2)N1.
What is the InChIKey of 2-[6-(1-but-2-ynoylpiperidin-4-yl)-1,4,5,6-tetrahydropyrimidin-2-yl]-3-[4-(2,4-difluorophenoxy)phenyl]-3-imino-N-methylpropanamide?
The InChIKey is WTFXNTPERMIXJR-QVAGMWBUSA-N. The full InChI is InChI=1S/C29H31F2N5O3/c1-3-4-25(37)36-15-12-18(13-16-36)23-11-14-34-28(35-23)26(29(38)33-2)27(32)19-5-8-21(9-6-19)39-24-10-7-20(30)17-22(24)31/h5-10,17-18,23,26,32H,11-16H2,1-2H3,(H,33,38)(H,34,35)/b32-27+.
What are the key properties of 2-[6-(1-but-2-ynoylpiperidin-4-yl)-1,4,5,6-tetrahydropyrimidin-2-yl]-3-[4-(2,4-difluorophenoxy)phenyl]-3-imino-N-methylpropanamide?
2-[6-(1-but-2-ynoylpiperidin-4-yl)-1,4,5,6-tetrahydropyrimidin-2-yl]-3-[4-(2,4-difluorophenoxy)phenyl]-3-imino-N-methylpropanamide has a molecular weight of 535.60 g/mol, XLogP of 3.51, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(1-but-2-ynoylpiperidin-4-yl)-1,4,5,6-tetrahydropyrimidin-2-yl]-3-[4-(2,4-difluorophenoxy)phenyl]-3-imino-N-methylpropanamide is sourced from PubChem (CID 123843414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).