2-amino-4-[[methyl-[(3S)-1-[3-(5-methylfuran-2-yl)propanoyl]pyrrolidin-3-yl]amino]methyl]-1H-pyrimidin-6-one

C18H25N5O3 — CID 137242317

IUPAC2-amino-4-[[methyl-[(3S)-1-[3-(5-methylfuran-2-yl)propanoyl]pyrrolidin-3-yl]amino]methyl]-1H-pyrimidin-6-one
SMILESCc1ccc(CCC(=O)N2CC[C@H](N(C)Cc3cc(=O)[nH]c(N)n3)C2)o1
InChIInChI=1S/C18H25N5O3/c1-12-3-4-15(26-12)5-6-17(25)23-8-7-14(11-23)22(2)10-13-9-16(24)21-18(19)20-13/h3-4,9,14H,5-8,10-11H2,1-2H3,(H3,19,20,21,24)/t14-/m0/s1
InChIKeyULSUWZYDPWLNIL-AWEZNQCLSA-N
MW359.43 g/mol
LogP0.92
Rot. Bonds6

About 2-amino-4-[[methyl-[(3S)-1-[3-(5-methylfuran-2-yl)propanoyl]pyrrolidin-3-yl]amino]methyl]-1H-pyrimidin-6-one

2-amino-4-[[methyl-[(3S)-1-[3-(5-methylfuran-2-yl)propanoyl]pyrrolidin-3-yl]amino]methyl]-1H-pyrimidin-6-one (PubChem CID 137242317) has the molecular formula C18H25N5O3 and a molecular weight of 359.43 g/mol. Its IUPAC name is 2-amino-4-[[methyl-[(3S)-1-[3-(5-methylfuran-2-yl)propanoyl]pyrrolidin-3-yl]amino]methyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-amino-4-[[methyl-[(3S)-1-[3-(5-methylfuran-2-yl)propanoyl]pyrrolidin-3-yl]amino]methyl]-1H-pyrimidin-6-one
PubChem CID137242317
Molecular FormulaC18H25N5O3
Molecular Weight359.43 g/mol
Exact Mass359.20
IUPAC Name2-amino-4-[[methyl-[(3S)-1-[3-(5-methylfuran-2-yl)propanoyl]pyrrolidin-3-yl]amino]methyl]-1H-pyrimidin-6-one
SMILESCc1ccc(CCC(=O)N2CC[C@H](N(C)Cc3cc(=O)[nH]c(N)n3)C2)o1
InChIInChI=1S/C18H25N5O3/c1-12-3-4-15(26-12)5-6-17(25)23-8-7-14(11-23)22(2)10-13-9-16(24)21-18(19)20-13/h3-4,9,14H,5-8,10-11H2,1-2H3,(H3,19,20,21,24)/t14-/m0/s1
InChIKeyULSUWZYDPWLNIL-AWEZNQCLSA-N
XLogP0.92
TPSA108.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[[methyl-[(3S)-1-[3-(5-methylfuran-2-yl)propanoyl]pyrrolidin-3-yl]amino]methyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-amino-4-[[methyl-[(3S)-1-[3-(5-methylfuran-2-yl)propanoyl]pyrrolidin-3-yl]amino]methyl]-1H-pyrimidin-6-one (CID 137242317) is 2-amino-4-[[methyl-[(3S)-1-[3-(5-methylfuran-2-yl)propanoyl]pyrrolidin-3-yl]amino]methyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-amino-4-[[methyl-[(3S)-1-[3-(5-methylfuran-2-yl)propanoyl]pyrrolidin-3-yl]amino]methyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-amino-4-[[methyl-[(3S)-1-[3-(5-methylfuran-2-yl)propanoyl]pyrrolidin-3-yl]amino]methyl]-1H-pyrimidin-6-one is Cc1ccc(CCC(=O)N2CC[C@H](N(C)Cc3cc(=O)[nH]c(N)n3)C2)o1.
What is the InChIKey of 2-amino-4-[[methyl-[(3S)-1-[3-(5-methylfuran-2-yl)propanoyl]pyrrolidin-3-yl]amino]methyl]-1H-pyrimidin-6-one?
The InChIKey is ULSUWZYDPWLNIL-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H25N5O3/c1-12-3-4-15(26-12)5-6-17(25)23-8-7-14(11-23)22(2)10-13-9-16(24)21-18(19)20-13/h3-4,9,14H,5-8,10-11H2,1-2H3,(H3,19,20,21,24)/t14-/m0/s1.
What are the key properties of 2-amino-4-[[methyl-[(3S)-1-[3-(5-methylfuran-2-yl)propanoyl]pyrrolidin-3-yl]amino]methyl]-1H-pyrimidin-6-one?
2-amino-4-[[methyl-[(3S)-1-[3-(5-methylfuran-2-yl)propanoyl]pyrrolidin-3-yl]amino]methyl]-1H-pyrimidin-6-one has a molecular weight of 359.43 g/mol, XLogP of 0.92, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[[methyl-[(3S)-1-[3-(5-methylfuran-2-yl)propanoyl]pyrrolidin-3-yl]amino]methyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 137242317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).