4-amino-1-[4-[[bis(3-aminopropyl)amino]methyl]phenyl]-5-fluoropyrimidin-2-one

C17H25FN6O — CID 66581715

IUPAC4-amino-1-[4-[[bis(3-aminopropyl)amino]methyl]phenyl]-5-fluoropyrimidin-2-one
SMILESNCCCN(CCCN)Cc1ccc(-n2cc(F)c(N)nc2=O)cc1
InChIInChI=1S/C17H25FN6O/c18-15-12-24(17(25)22-16(15)21)14-5-3-13(4-6-14)11-23(9-1-7-19)10-2-8-20/h3-6,12H,1-2,7-11,19-20H2,(H2,21,22,25)
InChIKeyKXZGLOUFYQNCQJ-UHFFFAOYSA-N
MW348.43 g/mol
LogP0.45
Rot. Bonds9

About 4-amino-1-[4-[[bis(3-aminopropyl)amino]methyl]phenyl]-5-fluoropyrimidin-2-one

4-amino-1-[4-[[bis(3-aminopropyl)amino]methyl]phenyl]-5-fluoropyrimidin-2-one (PubChem CID 66581715) has the molecular formula C17H25FN6O and a molecular weight of 348.43 g/mol. Its IUPAC name is 4-amino-1-[4-[[bis(3-aminopropyl)amino]methyl]phenyl]-5-fluoropyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-[4-[[bis(3-aminopropyl)amino]methyl]phenyl]-5-fluoropyrimidin-2-one
PubChem CID66581715
Molecular FormulaC17H25FN6O
Molecular Weight348.43 g/mol
Exact Mass348.21
IUPAC Name4-amino-1-[4-[[bis(3-aminopropyl)amino]methyl]phenyl]-5-fluoropyrimidin-2-one
SMILESNCCCN(CCCN)Cc1ccc(-n2cc(F)c(N)nc2=O)cc1
InChIInChI=1S/C17H25FN6O/c18-15-12-24(17(25)22-16(15)21)14-5-3-13(4-6-14)11-23(9-1-7-19)10-2-8-20/h3-6,12H,1-2,7-11,19-20H2,(H2,21,22,25)
InChIKeyKXZGLOUFYQNCQJ-UHFFFAOYSA-N
XLogP0.45
TPSA116.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 50.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 416191
4-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one
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1-[4-(1,4,5,6-Tetrahydropyrimidin-2-yl)phenyl]-3-[6-[[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]carbamoylamino]hexyl]urea
CID 416185
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CID 44531015
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CID 155520998
1-[3-(Benzylamino)propyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 44395311
4-Amino-1-phenyl-5-(trifluoromethyl)pyrimidin-2-one
CID 155144682
4-Amino-5-chloro-1-(4-phenylphenyl)pyrimidin-2-one
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Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[4-[[bis(3-aminopropyl)amino]methyl]phenyl]-5-fluoropyrimidin-2-one?
The IUPAC name of 4-amino-1-[4-[[bis(3-aminopropyl)amino]methyl]phenyl]-5-fluoropyrimidin-2-one (CID 66581715) is 4-amino-1-[4-[[bis(3-aminopropyl)amino]methyl]phenyl]-5-fluoropyrimidin-2-one.
What is the SMILES notation for 4-amino-1-[4-[[bis(3-aminopropyl)amino]methyl]phenyl]-5-fluoropyrimidin-2-one?
The canonical SMILES for 4-amino-1-[4-[[bis(3-aminopropyl)amino]methyl]phenyl]-5-fluoropyrimidin-2-one is NCCCN(CCCN)Cc1ccc(-n2cc(F)c(N)nc2=O)cc1.
What is the InChIKey of 4-amino-1-[4-[[bis(3-aminopropyl)amino]methyl]phenyl]-5-fluoropyrimidin-2-one?
The InChIKey is KXZGLOUFYQNCQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25FN6O/c18-15-12-24(17(25)22-16(15)21)14-5-3-13(4-6-14)11-23(9-1-7-19)10-2-8-20/h3-6,12H,1-2,7-11,19-20H2,(H2,21,22,25).
What are the key properties of 4-amino-1-[4-[[bis(3-aminopropyl)amino]methyl]phenyl]-5-fluoropyrimidin-2-one?
4-amino-1-[4-[[bis(3-aminopropyl)amino]methyl]phenyl]-5-fluoropyrimidin-2-one has a molecular weight of 348.43 g/mol, XLogP of 0.45, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[4-[[bis(3-aminopropyl)amino]methyl]phenyl]-5-fluoropyrimidin-2-one is sourced from PubChem (CID 66581715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).