1,1-difluoro-3-[(2-hydrazinyl-6-methyl-5-nitropyrimidin-4-yl)amino]propan-2-ol

C8H12F2N6O3 — CID 114094055

IUPAC1,1-difluoro-3-[(2-hydrazinyl-6-methyl-5-nitropyrimidin-4-yl)amino]propan-2-ol
SMILESCc1nc(NN)nc(NCC(O)C(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C8H12F2N6O3/c1-3-5(16(18)19)7(14-8(13-3)15-11)12-2-4(17)6(9)10/h4,6,17H,2,11H2,1H3,(H2,12,13,14,15)
InChIKeyKBRBDRBUNQXVQV-UHFFFAOYSA-N
MW278.22 g/mol
LogP0.02
Rot. Bonds6

About 1,1-difluoro-3-[(2-hydrazinyl-6-methyl-5-nitropyrimidin-4-yl)amino]propan-2-ol

1,1-difluoro-3-[(2-hydrazinyl-6-methyl-5-nitropyrimidin-4-yl)amino]propan-2-ol (PubChem CID 114094055) has the molecular formula C8H12F2N6O3 and a molecular weight of 278.22 g/mol. Its IUPAC name is 1,1-difluoro-3-[(2-hydrazinyl-6-methyl-5-nitropyrimidin-4-yl)amino]propan-2-ol.

Molecular Properties

Compound Name1,1-difluoro-3-[(2-hydrazinyl-6-methyl-5-nitropyrimidin-4-yl)amino]propan-2-ol
PubChem CID114094055
Molecular FormulaC8H12F2N6O3
Molecular Weight278.22 g/mol
Exact Mass278.09
IUPAC Name1,1-difluoro-3-[(2-hydrazinyl-6-methyl-5-nitropyrimidin-4-yl)amino]propan-2-ol
SMILESCc1nc(NN)nc(NCC(O)C(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C8H12F2N6O3/c1-3-5(16(18)19)7(14-8(13-3)15-11)12-2-4(17)6(9)10/h4,6,17H,2,11H2,1H3,(H2,12,13,14,15)
InChIKeyKBRBDRBUNQXVQV-UHFFFAOYSA-N
XLogP0.02
TPSA139.23 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.22
LogP ≤ 50.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-(2,3-dimethylbutyl)-2-hydrazinyl-6-methyl-5-nitropyrimidin-4-amine
CID 114045065
3-[(2-hydrazinyl-6-methyl-5-nitropyrimidin-4-yl)amino]-2-methylsulfanylbutan-1-ol
CID 106163701
2-N,4-N-diethyl-6-methyl-5-nitropyrimidine-2,4-diamine
CID 18801447
N-hexan-2-yl-2-hydrazinyl-6-methyl-5-nitropyrimidin-4-amine
CID 114045013
2-hydrazinyl-6-methyl-N-(1-methylsulfanylbutan-2-yl)-5-nitropyrimidin-4-amine
CID 114045206
2-hydrazinyl-6-methyl-N-[(1-methylimidazol-2-yl)methyl]-5-nitropyrimidin-4-amine
CID 114045033
2-hydrazinyl-6-methyl-5-nitro-N-(2-thiomorpholin-4-ylethyl)pyrimidin-4-amine
CID 106327651
2-hydrazinyl-N-(4-methoxybutan-2-yl)-6-methyl-5-nitropyrimidin-4-amine
CID 114045068
2-hydrazinyl-6-methyl-5-nitro-N-[2-(1,3-thiazol-4-yl)ethyl]pyrimidin-4-amine
CID 114045044
4-[[(2-hydrazinyl-6-methyl-5-nitropyrimidin-4-yl)amino]methyl]-3H-1,3-thiazol-2-one
CID 106384288
1,1-difluoro-3-(3-methyl-2-nitroanilino)propan-2-ol
CID 114093804
[2-[(2-hydrazinyl-6-methyl-5-nitropyrimidin-4-yl)amino]cyclopentyl]methanol
CID 114179883

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-3-[(2-hydrazinyl-6-methyl-5-nitropyrimidin-4-yl)amino]propan-2-ol?
The IUPAC name of 1,1-difluoro-3-[(2-hydrazinyl-6-methyl-5-nitropyrimidin-4-yl)amino]propan-2-ol (CID 114094055) is 1,1-difluoro-3-[(2-hydrazinyl-6-methyl-5-nitropyrimidin-4-yl)amino]propan-2-ol.
What is the SMILES notation for 1,1-difluoro-3-[(2-hydrazinyl-6-methyl-5-nitropyrimidin-4-yl)amino]propan-2-ol?
The canonical SMILES for 1,1-difluoro-3-[(2-hydrazinyl-6-methyl-5-nitropyrimidin-4-yl)amino]propan-2-ol is Cc1nc(NN)nc(NCC(O)C(F)F)c1[N+](=O)[O-].
What is the InChIKey of 1,1-difluoro-3-[(2-hydrazinyl-6-methyl-5-nitropyrimidin-4-yl)amino]propan-2-ol?
The InChIKey is KBRBDRBUNQXVQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F2N6O3/c1-3-5(16(18)19)7(14-8(13-3)15-11)12-2-4(17)6(9)10/h4,6,17H,2,11H2,1H3,(H2,12,13,14,15).
What are the key properties of 1,1-difluoro-3-[(2-hydrazinyl-6-methyl-5-nitropyrimidin-4-yl)amino]propan-2-ol?
1,1-difluoro-3-[(2-hydrazinyl-6-methyl-5-nitropyrimidin-4-yl)amino]propan-2-ol has a molecular weight of 278.22 g/mol, XLogP of 0.02, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-3-[(2-hydrazinyl-6-methyl-5-nitropyrimidin-4-yl)amino]propan-2-ol is sourced from PubChem (CID 114094055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).