1-[(4-amino-5-nitropyrimidin-2-yl)amino]-2-(5-methylfuran-2-yl)propan-2-ol

C12H15N5O4 — CID 133353288

IUPAC1-[(4-amino-5-nitropyrimidin-2-yl)amino]-2-(5-methylfuran-2-yl)propan-2-ol
SMILESCc1ccc(C(C)(O)CNc2ncc([N+](=O)[O-])c(N)n2)o1
InChIInChI=1S/C12H15N5O4/c1-7-3-4-9(21-7)12(2,18)6-15-11-14-5-8(17(19)20)10(13)16-11/h3-5,18H,6H2,1-2H3,(H3,13,14,15,16)
InChIKeySLFANMHISPMLOQ-UHFFFAOYSA-N
MW293.28 g/mol
LogP1.19
Rot. Bonds5

About 1-[(4-amino-5-nitropyrimidin-2-yl)amino]-2-(5-methylfuran-2-yl)propan-2-ol

1-[(4-amino-5-nitropyrimidin-2-yl)amino]-2-(5-methylfuran-2-yl)propan-2-ol (PubChem CID 133353288) has the molecular formula C12H15N5O4 and a molecular weight of 293.28 g/mol. Its IUPAC name is 1-[(4-amino-5-nitropyrimidin-2-yl)amino]-2-(5-methylfuran-2-yl)propan-2-ol.

Molecular Properties

Compound Name1-[(4-amino-5-nitropyrimidin-2-yl)amino]-2-(5-methylfuran-2-yl)propan-2-ol
PubChem CID133353288
Molecular FormulaC12H15N5O4
Molecular Weight293.28 g/mol
Exact Mass293.11
IUPAC Name1-[(4-amino-5-nitropyrimidin-2-yl)amino]-2-(5-methylfuran-2-yl)propan-2-ol
SMILESCc1ccc(C(C)(O)CNc2ncc([N+](=O)[O-])c(N)n2)o1
InChIInChI=1S/C12H15N5O4/c1-7-3-4-9(21-7)12(2,18)6-15-11-14-5-8(17(19)20)10(13)16-11/h3-5,18H,6H2,1-2H3,(H3,13,14,15,16)
InChIKeySLFANMHISPMLOQ-UHFFFAOYSA-N
XLogP1.19
TPSA140.34 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.28
LogP ≤ 51.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[[2-hydroxy-2-(5-methylfuran-2-yl)propyl]amino]-N-methyl-3-nitrobenzamide
CID 133353126
4-[[2-hydroxy-2-(5-methylfuran-2-yl)propyl]amino]-N-methyl-3-nitrobenzenesulfonamide
CID 133353072
2-N-[[2-(dimethylamino)phenyl]methyl]-5-nitropyrimidine-2,4-diamine
CID 86806521
2-N-[(4-bromophenyl)methyl]-5-nitropyrimidine-2,4-diamine
CID 133292911
(2S)-3-[(4-amino-5-nitropyrimidin-2-yl)amino]-3-methylbutan-2-ol
CID 97248819
2-N-(3-methylsulfanylpropyl)-5-nitropyrimidine-2,4-diamine
CID 133305075
5-nitro-2-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]pyrimidine-2,4-diamine
CID 133486624
2-N-[[4-methyl-2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-5-nitropyrimidine-2,4-diamine
CID 133347372
5-nitro-2-N-pentan-3-ylpyrimidine-2,4-diamine
CID 47277206
5-nitro-2-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine
CID 56762955
2-N-[(2-fluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine
CID 47158286
N-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-2-(4-nitrophenyl)acetamide
CID 111520064

Frequently Asked Questions

What is the IUPAC name of 1-[(4-amino-5-nitropyrimidin-2-yl)amino]-2-(5-methylfuran-2-yl)propan-2-ol?
The IUPAC name of 1-[(4-amino-5-nitropyrimidin-2-yl)amino]-2-(5-methylfuran-2-yl)propan-2-ol (CID 133353288) is 1-[(4-amino-5-nitropyrimidin-2-yl)amino]-2-(5-methylfuran-2-yl)propan-2-ol.
What is the SMILES notation for 1-[(4-amino-5-nitropyrimidin-2-yl)amino]-2-(5-methylfuran-2-yl)propan-2-ol?
The canonical SMILES for 1-[(4-amino-5-nitropyrimidin-2-yl)amino]-2-(5-methylfuran-2-yl)propan-2-ol is Cc1ccc(C(C)(O)CNc2ncc([N+](=O)[O-])c(N)n2)o1.
What is the InChIKey of 1-[(4-amino-5-nitropyrimidin-2-yl)amino]-2-(5-methylfuran-2-yl)propan-2-ol?
The InChIKey is SLFANMHISPMLOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O4/c1-7-3-4-9(21-7)12(2,18)6-15-11-14-5-8(17(19)20)10(13)16-11/h3-5,18H,6H2,1-2H3,(H3,13,14,15,16).
What are the key properties of 1-[(4-amino-5-nitropyrimidin-2-yl)amino]-2-(5-methylfuran-2-yl)propan-2-ol?
1-[(4-amino-5-nitropyrimidin-2-yl)amino]-2-(5-methylfuran-2-yl)propan-2-ol has a molecular weight of 293.28 g/mol, XLogP of 1.19, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-amino-5-nitropyrimidin-2-yl)amino]-2-(5-methylfuran-2-yl)propan-2-ol is sourced from PubChem (CID 133353288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).