4-N-[(4-fluoro-3-methylphenyl)methyl]-6-N-[[4-(1-methylpiperidin-3-yl)oxyphenyl]methyl]pyrimidine-4,6-dicarboxamide

C27H30FN5O3 — CID 10074358

IUPAC4-N-[(4-fluoro-3-methylphenyl)methyl]-6-N-[[4-(1-methylpiperidin-3-yl)oxyphenyl]methyl]pyrimidine-4,6-dicarboxamide
SMILESCc1cc(CNC(=O)c2cc(C(=O)NCc3ccc(OC4CCCN(C)C4)cc3)ncn2)ccc1F
InChIInChI=1S/C27H30FN5O3/c1-18-12-20(7-10-23(18)28)15-30-27(35)25-13-24(31-17-32-25)26(34)29-14-19-5-8-21(9-6-19)36-22-4-3-11-33(2)16-22/h5-10,12-13,17,22H,3-4,11,14-16H2,1-2H3,(H,29,34)(H,30,35)
InChIKeyRXSGUXAADMSSMQ-UHFFFAOYSA-N
MW491.57 g/mol
LogP3.26
Rot. Bonds8

About 4-N-[(4-fluoro-3-methylphenyl)methyl]-6-N-[[4-(1-methylpiperidin-3-yl)oxyphenyl]methyl]pyrimidine-4,6-dicarboxamide

4-N-[(4-fluoro-3-methylphenyl)methyl]-6-N-[[4-(1-methylpiperidin-3-yl)oxyphenyl]methyl]pyrimidine-4,6-dicarboxamide (PubChem CID 10074358) has the molecular formula C27H30FN5O3 and a molecular weight of 491.57 g/mol. Its IUPAC name is 4-N-[(4-fluoro-3-methylphenyl)methyl]-6-N-[[4-(1-methylpiperidin-3-yl)oxyphenyl]methyl]pyrimidine-4,6-dicarboxamide.

Molecular Properties

Compound Name4-N-[(4-fluoro-3-methylphenyl)methyl]-6-N-[[4-(1-methylpiperidin-3-yl)oxyphenyl]methyl]pyrimidine-4,6-dicarboxamide
PubChem CID10074358
Molecular FormulaC27H30FN5O3
Molecular Weight491.57 g/mol
Exact Mass491.23
IUPAC Name4-N-[(4-fluoro-3-methylphenyl)methyl]-6-N-[[4-(1-methylpiperidin-3-yl)oxyphenyl]methyl]pyrimidine-4,6-dicarboxamide
SMILESCc1cc(CNC(=O)c2cc(C(=O)NCc3ccc(OC4CCCN(C)C4)cc3)ncn2)ccc1F
InChIInChI=1S/C27H30FN5O3/c1-18-12-20(7-10-23(18)28)15-30-27(35)25-13-24(31-17-32-25)26(34)29-14-19-5-8-21(9-6-19)36-22-4-3-11-33(2)16-22/h5-10,12-13,17,22H,3-4,11,14-16H2,1-2H3,(H,29,34)(H,30,35)
InChIKeyRXSGUXAADMSSMQ-UHFFFAOYSA-N
XLogP3.26
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.57
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-N-[(4-fluoro-3-methylphenyl)methyl]-6-N-[[4-(1-methylpiperidin-3-yl)oxyphenyl]methyl]pyrimidine-4,6-dicarboxamide?
The IUPAC name of 4-N-[(4-fluoro-3-methylphenyl)methyl]-6-N-[[4-(1-methylpiperidin-3-yl)oxyphenyl]methyl]pyrimidine-4,6-dicarboxamide (CID 10074358) is 4-N-[(4-fluoro-3-methylphenyl)methyl]-6-N-[[4-(1-methylpiperidin-3-yl)oxyphenyl]methyl]pyrimidine-4,6-dicarboxamide.
What is the SMILES notation for 4-N-[(4-fluoro-3-methylphenyl)methyl]-6-N-[[4-(1-methylpiperidin-3-yl)oxyphenyl]methyl]pyrimidine-4,6-dicarboxamide?
The canonical SMILES for 4-N-[(4-fluoro-3-methylphenyl)methyl]-6-N-[[4-(1-methylpiperidin-3-yl)oxyphenyl]methyl]pyrimidine-4,6-dicarboxamide is Cc1cc(CNC(=O)c2cc(C(=O)NCc3ccc(OC4CCCN(C)C4)cc3)ncn2)ccc1F.
What is the InChIKey of 4-N-[(4-fluoro-3-methylphenyl)methyl]-6-N-[[4-(1-methylpiperidin-3-yl)oxyphenyl]methyl]pyrimidine-4,6-dicarboxamide?
The InChIKey is RXSGUXAADMSSMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN5O3/c1-18-12-20(7-10-23(18)28)15-30-27(35)25-13-24(31-17-32-25)26(34)29-14-19-5-8-21(9-6-19)36-22-4-3-11-33(2)16-22/h5-10,12-13,17,22H,3-4,11,14-16H2,1-2H3,(H,29,34)(H,30,35).
What are the key properties of 4-N-[(4-fluoro-3-methylphenyl)methyl]-6-N-[[4-(1-methylpiperidin-3-yl)oxyphenyl]methyl]pyrimidine-4,6-dicarboxamide?
4-N-[(4-fluoro-3-methylphenyl)methyl]-6-N-[[4-(1-methylpiperidin-3-yl)oxyphenyl]methyl]pyrimidine-4,6-dicarboxamide has a molecular weight of 491.57 g/mol, XLogP of 3.26, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(4-fluoro-3-methylphenyl)methyl]-6-N-[[4-(1-methylpiperidin-3-yl)oxyphenyl]methyl]pyrimidine-4,6-dicarboxamide is sourced from PubChem (CID 10074358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).