N'-[5-(butylamino)-1,3-dimethyl-6-nitro-2,4-dioxopyrido[2,3-d]pyrimidin-7-yl]acetohydrazide

C15H21N7O5 — CID 4599999

IUPACN'-[5-(butylamino)-1,3-dimethyl-6-nitro-2,4-dioxopyrido[2,3-d]pyrimidin-7-yl]acetohydrazide
SMILESCCCCNc1c([N+](=O)[O-])c(NNC(C)=O)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C15H21N7O5/c1-5-6-7-16-10-9-13(20(3)15(25)21(4)14(9)24)17-12(11(10)22(26)27)19-18-8(2)23/h5-7H2,1-4H3,(H,18,23)(H2,16,17,19)
InChIKeyKZWJXWARFDSEAT-UHFFFAOYSA-N
MW379.38 g/mol
LogP0.22
Rot. Bonds7

About N'-[5-(butylamino)-1,3-dimethyl-6-nitro-2,4-dioxopyrido[2,3-d]pyrimidin-7-yl]acetohydrazide

N'-[5-(butylamino)-1,3-dimethyl-6-nitro-2,4-dioxopyrido[2,3-d]pyrimidin-7-yl]acetohydrazide (PubChem CID 4599999) has the molecular formula C15H21N7O5 and a molecular weight of 379.38 g/mol. Its IUPAC name is N'-[5-(butylamino)-1,3-dimethyl-6-nitro-2,4-dioxopyrido[2,3-d]pyrimidin-7-yl]acetohydrazide.

Molecular Properties

Compound NameN'-[5-(butylamino)-1,3-dimethyl-6-nitro-2,4-dioxopyrido[2,3-d]pyrimidin-7-yl]acetohydrazide
PubChem CID4599999
Molecular FormulaC15H21N7O5
Molecular Weight379.38 g/mol
Exact Mass379.16
IUPAC NameN'-[5-(butylamino)-1,3-dimethyl-6-nitro-2,4-dioxopyrido[2,3-d]pyrimidin-7-yl]acetohydrazide
SMILESCCCCNc1c([N+](=O)[O-])c(NNC(C)=O)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C15H21N7O5/c1-5-6-7-16-10-9-13(20(3)15(25)21(4)14(9)24)17-12(11(10)22(26)27)19-18-8(2)23/h5-7H2,1-4H3,(H,18,23)(H2,16,17,19)
InChIKeyKZWJXWARFDSEAT-UHFFFAOYSA-N
XLogP0.22
TPSA153.19 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.38
LogP ≤ 50.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[5-(butylamino)-1,3-dimethyl-6-nitro-2,4-dioxopyrido[2,3-d]pyrimidin-7-yl]acetohydrazide?
The IUPAC name of N'-[5-(butylamino)-1,3-dimethyl-6-nitro-2,4-dioxopyrido[2,3-d]pyrimidin-7-yl]acetohydrazide (CID 4599999) is N'-[5-(butylamino)-1,3-dimethyl-6-nitro-2,4-dioxopyrido[2,3-d]pyrimidin-7-yl]acetohydrazide.
What is the SMILES notation for N'-[5-(butylamino)-1,3-dimethyl-6-nitro-2,4-dioxopyrido[2,3-d]pyrimidin-7-yl]acetohydrazide?
The canonical SMILES for N'-[5-(butylamino)-1,3-dimethyl-6-nitro-2,4-dioxopyrido[2,3-d]pyrimidin-7-yl]acetohydrazide is CCCCNc1c([N+](=O)[O-])c(NNC(C)=O)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of N'-[5-(butylamino)-1,3-dimethyl-6-nitro-2,4-dioxopyrido[2,3-d]pyrimidin-7-yl]acetohydrazide?
The InChIKey is KZWJXWARFDSEAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N7O5/c1-5-6-7-16-10-9-13(20(3)15(25)21(4)14(9)24)17-12(11(10)22(26)27)19-18-8(2)23/h5-7H2,1-4H3,(H,18,23)(H2,16,17,19).
What are the key properties of N'-[5-(butylamino)-1,3-dimethyl-6-nitro-2,4-dioxopyrido[2,3-d]pyrimidin-7-yl]acetohydrazide?
N'-[5-(butylamino)-1,3-dimethyl-6-nitro-2,4-dioxopyrido[2,3-d]pyrimidin-7-yl]acetohydrazide has a molecular weight of 379.38 g/mol, XLogP of 0.22, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[5-(butylamino)-1,3-dimethyl-6-nitro-2,4-dioxopyrido[2,3-d]pyrimidin-7-yl]acetohydrazide is sourced from PubChem (CID 4599999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).