N-(3-aminopropyl)-N-[1-(1-benzyl-5-cyano-4-methyl-6-oxopyrimidin-2-yl)-2-methylpropyl]-3-fluoro-4-methylbenzamide

C28H32FN5O2 — CID 21076888

IUPACN-(3-aminopropyl)-N-[1-(1-benzyl-5-cyano-4-methyl-6-oxopyrimidin-2-yl)-2-methylpropyl]-3-fluoro-4-methylbenzamide
SMILESCc1ccc(C(=O)N(CCCN)C(c2nc(C)c(C#N)c(=O)n2Cc2ccccc2)C(C)C)cc1F
InChIInChI=1S/C28H32FN5O2/c1-18(2)25(33(14-8-13-30)27(35)22-12-11-19(3)24(29)15-22)26-32-20(4)23(16-31)28(36)34(26)17-21-9-6-5-7-10-21/h5-7,9-12,15,18,25H,8,13-14,17,30H2,1-4H3
InChIKeyOXRYEWPTBSBRCB-UHFFFAOYSA-N
MW489.60 g/mol
LogP4.11
Rot. Bonds9

About N-(3-aminopropyl)-N-[1-(1-benzyl-5-cyano-4-methyl-6-oxopyrimidin-2-yl)-2-methylpropyl]-3-fluoro-4-methylbenzamide

N-(3-aminopropyl)-N-[1-(1-benzyl-5-cyano-4-methyl-6-oxopyrimidin-2-yl)-2-methylpropyl]-3-fluoro-4-methylbenzamide (PubChem CID 21076888) has the molecular formula C28H32FN5O2 and a molecular weight of 489.60 g/mol. Its IUPAC name is N-(3-aminopropyl)-N-[1-(1-benzyl-5-cyano-4-methyl-6-oxopyrimidin-2-yl)-2-methylpropyl]-3-fluoro-4-methylbenzamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-N-[1-(1-benzyl-5-cyano-4-methyl-6-oxopyrimidin-2-yl)-2-methylpropyl]-3-fluoro-4-methylbenzamide
PubChem CID21076888
Molecular FormulaC28H32FN5O2
Molecular Weight489.60 g/mol
Exact Mass489.25
IUPAC NameN-(3-aminopropyl)-N-[1-(1-benzyl-5-cyano-4-methyl-6-oxopyrimidin-2-yl)-2-methylpropyl]-3-fluoro-4-methylbenzamide
SMILESCc1ccc(C(=O)N(CCCN)C(c2nc(C)c(C#N)c(=O)n2Cc2ccccc2)C(C)C)cc1F
InChIInChI=1S/C28H32FN5O2/c1-18(2)25(33(14-8-13-30)27(35)22-12-11-19(3)24(29)15-22)26-32-20(4)23(16-31)28(36)34(26)17-21-9-6-5-7-10-21/h5-7,9-12,15,18,25H,8,13-14,17,30H2,1-4H3
InChIKeyOXRYEWPTBSBRCB-UHFFFAOYSA-N
XLogP4.11
TPSA105.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.60
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-N-[1-(1-benzyl-5-cyano-4-methyl-6-oxopyrimidin-2-yl)-2-methylpropyl]-3-fluoro-4-methylbenzamide?
The IUPAC name of N-(3-aminopropyl)-N-[1-(1-benzyl-5-cyano-4-methyl-6-oxopyrimidin-2-yl)-2-methylpropyl]-3-fluoro-4-methylbenzamide (CID 21076888) is N-(3-aminopropyl)-N-[1-(1-benzyl-5-cyano-4-methyl-6-oxopyrimidin-2-yl)-2-methylpropyl]-3-fluoro-4-methylbenzamide.
What is the SMILES notation for N-(3-aminopropyl)-N-[1-(1-benzyl-5-cyano-4-methyl-6-oxopyrimidin-2-yl)-2-methylpropyl]-3-fluoro-4-methylbenzamide?
The canonical SMILES for N-(3-aminopropyl)-N-[1-(1-benzyl-5-cyano-4-methyl-6-oxopyrimidin-2-yl)-2-methylpropyl]-3-fluoro-4-methylbenzamide is Cc1ccc(C(=O)N(CCCN)C(c2nc(C)c(C#N)c(=O)n2Cc2ccccc2)C(C)C)cc1F.
What is the InChIKey of N-(3-aminopropyl)-N-[1-(1-benzyl-5-cyano-4-methyl-6-oxopyrimidin-2-yl)-2-methylpropyl]-3-fluoro-4-methylbenzamide?
The InChIKey is OXRYEWPTBSBRCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN5O2/c1-18(2)25(33(14-8-13-30)27(35)22-12-11-19(3)24(29)15-22)26-32-20(4)23(16-31)28(36)34(26)17-21-9-6-5-7-10-21/h5-7,9-12,15,18,25H,8,13-14,17,30H2,1-4H3.
What are the key properties of N-(3-aminopropyl)-N-[1-(1-benzyl-5-cyano-4-methyl-6-oxopyrimidin-2-yl)-2-methylpropyl]-3-fluoro-4-methylbenzamide?
N-(3-aminopropyl)-N-[1-(1-benzyl-5-cyano-4-methyl-6-oxopyrimidin-2-yl)-2-methylpropyl]-3-fluoro-4-methylbenzamide has a molecular weight of 489.60 g/mol, XLogP of 4.11, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-N-[1-(1-benzyl-5-cyano-4-methyl-6-oxopyrimidin-2-yl)-2-methylpropyl]-3-fluoro-4-methylbenzamide is sourced from PubChem (CID 21076888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).