2-[4-amino-5-[3-(cyclopropylsulfonylamino)prop-1-ynyl]-2-oxopyrimidin-1-yl]acetic acid;N,N-diethylethanamine

C18H29N5O5S — CID 24950574

IUPAC2-[4-amino-5-[3-(cyclopropylsulfonylamino)prop-1-ynyl]-2-oxopyrimidin-1-yl]acetic acid;N,N-diethylethanamine
SMILESCCN(CC)CC.Nc1nc(=O)n(CC(=O)O)cc1C#CCNS(=O)(=O)C1CC1
InChIInChI=1S/C12H14N4O5S.C6H15N/c13-11-8(6-16(7-10(17)18)12(19)15-11)2-1-5-14-22(20,21)9-3-4-9;1-4-7(5-2)6-3/h6,9,14H,3-5,7H2,(H,17,18)(H2,13,15,19);4-6H2,1-3H3
InChIKeyPOWSXSYMDDTFIE-UHFFFAOYSA-N
MW427.53 g/mol
LogP-0.31
Rot. Bonds8

About 2-[4-amino-5-[3-(cyclopropylsulfonylamino)prop-1-ynyl]-2-oxopyrimidin-1-yl]acetic acid;N,N-diethylethanamine

2-[4-amino-5-[3-(cyclopropylsulfonylamino)prop-1-ynyl]-2-oxopyrimidin-1-yl]acetic acid;N,N-diethylethanamine (PubChem CID 24950574) has the molecular formula C18H29N5O5S and a molecular weight of 427.53 g/mol. Its IUPAC name is 2-[4-amino-5-[3-(cyclopropylsulfonylamino)prop-1-ynyl]-2-oxopyrimidin-1-yl]acetic acid;N,N-diethylethanamine.

Molecular Properties

Compound Name2-[4-amino-5-[3-(cyclopropylsulfonylamino)prop-1-ynyl]-2-oxopyrimidin-1-yl]acetic acid;N,N-diethylethanamine
PubChem CID24950574
Molecular FormulaC18H29N5O5S
Molecular Weight427.53 g/mol
Exact Mass427.19
IUPAC Name2-[4-amino-5-[3-(cyclopropylsulfonylamino)prop-1-ynyl]-2-oxopyrimidin-1-yl]acetic acid;N,N-diethylethanamine
SMILESCCN(CC)CC.Nc1nc(=O)n(CC(=O)O)cc1C#CCNS(=O)(=O)C1CC1
InChIInChI=1S/C12H14N4O5S.C6H15N/c13-11-8(6-16(7-10(17)18)12(19)15-11)2-1-5-14-22(20,21)9-3-4-9;1-4-7(5-2)6-3/h6,9,14H,3-5,7H2,(H,17,18)(H2,13,15,19);4-6H2,1-3H3
InChIKeyPOWSXSYMDDTFIE-UHFFFAOYSA-N
XLogP-0.31
TPSA147.62 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 5-0.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-amino-5-[3-(cyclopropylsulfonylamino)prop-1-ynyl]-2-oxopyrimidin-1-yl]acetic acid;N,N-diethylethanamine?
The IUPAC name of 2-[4-amino-5-[3-(cyclopropylsulfonylamino)prop-1-ynyl]-2-oxopyrimidin-1-yl]acetic acid;N,N-diethylethanamine (CID 24950574) is 2-[4-amino-5-[3-(cyclopropylsulfonylamino)prop-1-ynyl]-2-oxopyrimidin-1-yl]acetic acid;N,N-diethylethanamine.
What is the SMILES notation for 2-[4-amino-5-[3-(cyclopropylsulfonylamino)prop-1-ynyl]-2-oxopyrimidin-1-yl]acetic acid;N,N-diethylethanamine?
The canonical SMILES for 2-[4-amino-5-[3-(cyclopropylsulfonylamino)prop-1-ynyl]-2-oxopyrimidin-1-yl]acetic acid;N,N-diethylethanamine is CCN(CC)CC.Nc1nc(=O)n(CC(=O)O)cc1C#CCNS(=O)(=O)C1CC1.
What is the InChIKey of 2-[4-amino-5-[3-(cyclopropylsulfonylamino)prop-1-ynyl]-2-oxopyrimidin-1-yl]acetic acid;N,N-diethylethanamine?
The InChIKey is POWSXSYMDDTFIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O5S.C6H15N/c13-11-8(6-16(7-10(17)18)12(19)15-11)2-1-5-14-22(20,21)9-3-4-9;1-4-7(5-2)6-3/h6,9,14H,3-5,7H2,(H,17,18)(H2,13,15,19);4-6H2,1-3H3.
What are the key properties of 2-[4-amino-5-[3-(cyclopropylsulfonylamino)prop-1-ynyl]-2-oxopyrimidin-1-yl]acetic acid;N,N-diethylethanamine?
2-[4-amino-5-[3-(cyclopropylsulfonylamino)prop-1-ynyl]-2-oxopyrimidin-1-yl]acetic acid;N,N-diethylethanamine has a molecular weight of 427.53 g/mol, XLogP of -0.31, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-amino-5-[3-(cyclopropylsulfonylamino)prop-1-ynyl]-2-oxopyrimidin-1-yl]acetic acid;N,N-diethylethanamine is sourced from PubChem (CID 24950574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).