N-[4-[[4-(butylamino)-5-nitropyrimidin-2-yl]amino]phenyl]acetamide

C16H20N6O3 — CID 52949539

IUPACN-[4-[[4-(butylamino)-5-nitropyrimidin-2-yl]amino]phenyl]acetamide
SMILESCCCCNc1nc(Nc2ccc(NC(C)=O)cc2)ncc1[N+](=O)[O-]
InChIInChI=1S/C16H20N6O3/c1-3-4-9-17-15-14(22(24)25)10-18-16(21-15)20-13-7-5-12(6-8-13)19-11(2)23/h5-8,10H,3-4,9H2,1-2H3,(H,19,23)(H2,17,18,20,21)
InChIKeyZHMYSKMXZRBHBK-UHFFFAOYSA-N
MW344.38 g/mol
LogP3.30
Rot. Bonds8

About N-[4-[[4-(butylamino)-5-nitropyrimidin-2-yl]amino]phenyl]acetamide

N-[4-[[4-(butylamino)-5-nitropyrimidin-2-yl]amino]phenyl]acetamide (PubChem CID 52949539) has the molecular formula C16H20N6O3 and a molecular weight of 344.38 g/mol. Its IUPAC name is N-[4-[[4-(butylamino)-5-nitropyrimidin-2-yl]amino]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[4-(butylamino)-5-nitropyrimidin-2-yl]amino]phenyl]acetamide
PubChem CID52949539
Molecular FormulaC16H20N6O3
Molecular Weight344.38 g/mol
Exact Mass344.16
IUPAC NameN-[4-[[4-(butylamino)-5-nitropyrimidin-2-yl]amino]phenyl]acetamide
SMILESCCCCNc1nc(Nc2ccc(NC(C)=O)cc2)ncc1[N+](=O)[O-]
InChIInChI=1S/C16H20N6O3/c1-3-4-9-17-15-14(22(24)25)10-18-16(21-15)20-13-7-5-12(6-8-13)19-11(2)23/h5-8,10H,3-4,9H2,1-2H3,(H,19,23)(H2,17,18,20,21)
InChIKeyZHMYSKMXZRBHBK-UHFFFAOYSA-N
XLogP3.30
TPSA122.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.38
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-[4-[[4-(butylamino)-5-nitropyrimidin-2-yl]amino]phenyl]acetamide?
The IUPAC name of N-[4-[[4-(butylamino)-5-nitropyrimidin-2-yl]amino]phenyl]acetamide (CID 52949539) is N-[4-[[4-(butylamino)-5-nitropyrimidin-2-yl]amino]phenyl]acetamide.
What is the SMILES notation for N-[4-[[4-(butylamino)-5-nitropyrimidin-2-yl]amino]phenyl]acetamide?
The canonical SMILES for N-[4-[[4-(butylamino)-5-nitropyrimidin-2-yl]amino]phenyl]acetamide is CCCCNc1nc(Nc2ccc(NC(C)=O)cc2)ncc1[N+](=O)[O-].
What is the InChIKey of N-[4-[[4-(butylamino)-5-nitropyrimidin-2-yl]amino]phenyl]acetamide?
The InChIKey is ZHMYSKMXZRBHBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6O3/c1-3-4-9-17-15-14(22(24)25)10-18-16(21-15)20-13-7-5-12(6-8-13)19-11(2)23/h5-8,10H,3-4,9H2,1-2H3,(H,19,23)(H2,17,18,20,21).
What are the key properties of N-[4-[[4-(butylamino)-5-nitropyrimidin-2-yl]amino]phenyl]acetamide?
N-[4-[[4-(butylamino)-5-nitropyrimidin-2-yl]amino]phenyl]acetamide has a molecular weight of 344.38 g/mol, XLogP of 3.30, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-(butylamino)-5-nitropyrimidin-2-yl]amino]phenyl]acetamide is sourced from PubChem (CID 52949539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).