4-amino-1-[3-[2-[3-(aminomethyl)pyrrolidin-1-yl]ethyl]phenyl]pyrimidin-2-one

C17H23N5O — CID 154651577

IUPAC4-amino-1-[3-[2-[3-(aminomethyl)pyrrolidin-1-yl]ethyl]phenyl]pyrimidin-2-one
SMILESNCC1CCN(CCc2cccc(-n3ccc(N)nc3=O)c2)C1
InChIInChI=1S/C17H23N5O/c18-11-14-5-8-21(12-14)7-4-13-2-1-3-15(10-13)22-9-6-16(19)20-17(22)23/h1-3,6,9-10,14H,4-5,7-8,11-12,18H2,(H2,19,20,23)
InChIKeyIUOBKGHPTGAURL-UHFFFAOYSA-N
MW313.40 g/mol
LogP0.64
Rot. Bonds5

About 4-amino-1-[3-[2-[3-(aminomethyl)pyrrolidin-1-yl]ethyl]phenyl]pyrimidin-2-one

4-amino-1-[3-[2-[3-(aminomethyl)pyrrolidin-1-yl]ethyl]phenyl]pyrimidin-2-one (PubChem CID 154651577) has the molecular formula C17H23N5O and a molecular weight of 313.40 g/mol. Its IUPAC name is 4-amino-1-[3-[2-[3-(aminomethyl)pyrrolidin-1-yl]ethyl]phenyl]pyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-[3-[2-[3-(aminomethyl)pyrrolidin-1-yl]ethyl]phenyl]pyrimidin-2-one
PubChem CID154651577
Molecular FormulaC17H23N5O
Molecular Weight313.40 g/mol
Exact Mass313.19
IUPAC Name4-amino-1-[3-[2-[3-(aminomethyl)pyrrolidin-1-yl]ethyl]phenyl]pyrimidin-2-one
SMILESNCC1CCN(CCc2cccc(-n3ccc(N)nc3=O)c2)C1
InChIInChI=1S/C17H23N5O/c18-11-14-5-8-21(12-14)7-4-13-2-1-3-15(10-13)22-9-6-16(19)20-17(22)23/h1-3,6,9-10,14H,4-5,7-8,11-12,18H2,(H2,19,20,23)
InChIKeyIUOBKGHPTGAURL-UHFFFAOYSA-N
XLogP0.64
TPSA90.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[3-[2-[3-(aminomethyl)pyrrolidin-1-yl]ethyl]phenyl]pyrimidin-2-one?
The IUPAC name of 4-amino-1-[3-[2-[3-(aminomethyl)pyrrolidin-1-yl]ethyl]phenyl]pyrimidin-2-one (CID 154651577) is 4-amino-1-[3-[2-[3-(aminomethyl)pyrrolidin-1-yl]ethyl]phenyl]pyrimidin-2-one.
What is the SMILES notation for 4-amino-1-[3-[2-[3-(aminomethyl)pyrrolidin-1-yl]ethyl]phenyl]pyrimidin-2-one?
The canonical SMILES for 4-amino-1-[3-[2-[3-(aminomethyl)pyrrolidin-1-yl]ethyl]phenyl]pyrimidin-2-one is NCC1CCN(CCc2cccc(-n3ccc(N)nc3=O)c2)C1.
What is the InChIKey of 4-amino-1-[3-[2-[3-(aminomethyl)pyrrolidin-1-yl]ethyl]phenyl]pyrimidin-2-one?
The InChIKey is IUOBKGHPTGAURL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O/c18-11-14-5-8-21(12-14)7-4-13-2-1-3-15(10-13)22-9-6-16(19)20-17(22)23/h1-3,6,9-10,14H,4-5,7-8,11-12,18H2,(H2,19,20,23).
What are the key properties of 4-amino-1-[3-[2-[3-(aminomethyl)pyrrolidin-1-yl]ethyl]phenyl]pyrimidin-2-one?
4-amino-1-[3-[2-[3-(aminomethyl)pyrrolidin-1-yl]ethyl]phenyl]pyrimidin-2-one has a molecular weight of 313.40 g/mol, XLogP of 0.64, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[3-[2-[3-(aminomethyl)pyrrolidin-1-yl]ethyl]phenyl]pyrimidin-2-one is sourced from PubChem (CID 154651577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).