4-[(2-amino-6-methyl-5-nitropyrimidin-4-yl)amino]-3-methylbutan-1-ol

C10H17N5O3 — CID 114045293

IUPAC4-[(2-amino-6-methyl-5-nitropyrimidin-4-yl)amino]-3-methylbutan-1-ol
SMILESCc1nc(N)nc(NCC(C)CCO)c1[N+](=O)[O-]
InChIInChI=1S/C10H17N5O3/c1-6(3-4-16)5-12-9-8(15(17)18)7(2)13-10(11)14-9/h6,16H,3-5H2,1-2H3,(H3,11,12,13,14)
InChIKeyKOOCQTSQTBXZMH-UHFFFAOYSA-N
MW255.28 g/mol
LogP0.71
Rot. Bonds6

About 4-[(2-amino-6-methyl-5-nitropyrimidin-4-yl)amino]-3-methylbutan-1-ol

4-[(2-amino-6-methyl-5-nitropyrimidin-4-yl)amino]-3-methylbutan-1-ol (PubChem CID 114045293) has the molecular formula C10H17N5O3 and a molecular weight of 255.28 g/mol. Its IUPAC name is 4-[(2-amino-6-methyl-5-nitropyrimidin-4-yl)amino]-3-methylbutan-1-ol.

Molecular Properties

Compound Name4-[(2-amino-6-methyl-5-nitropyrimidin-4-yl)amino]-3-methylbutan-1-ol
PubChem CID114045293
Molecular FormulaC10H17N5O3
Molecular Weight255.28 g/mol
Exact Mass255.13
IUPAC Name4-[(2-amino-6-methyl-5-nitropyrimidin-4-yl)amino]-3-methylbutan-1-ol
SMILESCc1nc(N)nc(NCC(C)CCO)c1[N+](=O)[O-]
InChIInChI=1S/C10H17N5O3/c1-6(3-4-16)5-12-9-8(15(17)18)7(2)13-10(11)14-9/h6,16H,3-5H2,1-2H3,(H3,11,12,13,14)
InChIKeyKOOCQTSQTBXZMH-UHFFFAOYSA-N
XLogP0.71
TPSA127.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.28
LogP ≤ 50.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-N-hexyl-6-methyl-5-nitropyrimidine-2,4-diamine
CID 114044764
1-[(2-amino-6-methyl-5-nitropyrimidin-4-yl)amino]-2-methylpentan-2-ol
CID 106296268
4-N-(1-methoxypropan-2-yl)-6-methyl-5-nitropyrimidine-2,4-diamine
CID 114044198
1-[(2-amino-6-methyl-5-nitropyrimidin-4-yl)amino]-4-methoxy-2-methylbutan-2-ol
CID 106257823
6-methyl-4-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-5-nitropyrimidine-2,4-diamine
CID 106411590
N-(2,3-dimethylbutyl)-2-hydrazinyl-6-methyl-5-nitropyrimidin-4-amine
CID 114045065
4-[(3-chloro-5-nitro-2-pyridinyl)amino]-3-methylbutan-1-ol
CID 113244218
3-methyl-4-[[6-(methylamino)-3-nitro-2-pyridinyl]amino]butan-1-ol
CID 80850424
1,1-difluoro-3-[(2-hydrazinyl-6-methyl-5-nitropyrimidin-4-yl)amino]propan-2-ol
CID 114094055
3-methyl-4-[(5-nitropyrimidin-2-yl)amino]butan-1-ol
CID 66107756
4-(3-amino-5-nitroanilino)-3-methylbutan-1-ol
CID 80851148
4-(3,5-difluoro-2-nitroanilino)-3-methylbutan-1-ol
CID 113325540

Frequently Asked Questions

What is the IUPAC name of 4-[(2-amino-6-methyl-5-nitropyrimidin-4-yl)amino]-3-methylbutan-1-ol?
The IUPAC name of 4-[(2-amino-6-methyl-5-nitropyrimidin-4-yl)amino]-3-methylbutan-1-ol (CID 114045293) is 4-[(2-amino-6-methyl-5-nitropyrimidin-4-yl)amino]-3-methylbutan-1-ol.
What is the SMILES notation for 4-[(2-amino-6-methyl-5-nitropyrimidin-4-yl)amino]-3-methylbutan-1-ol?
The canonical SMILES for 4-[(2-amino-6-methyl-5-nitropyrimidin-4-yl)amino]-3-methylbutan-1-ol is Cc1nc(N)nc(NCC(C)CCO)c1[N+](=O)[O-].
What is the InChIKey of 4-[(2-amino-6-methyl-5-nitropyrimidin-4-yl)amino]-3-methylbutan-1-ol?
The InChIKey is KOOCQTSQTBXZMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N5O3/c1-6(3-4-16)5-12-9-8(15(17)18)7(2)13-10(11)14-9/h6,16H,3-5H2,1-2H3,(H3,11,12,13,14).
What are the key properties of 4-[(2-amino-6-methyl-5-nitropyrimidin-4-yl)amino]-3-methylbutan-1-ol?
4-[(2-amino-6-methyl-5-nitropyrimidin-4-yl)amino]-3-methylbutan-1-ol has a molecular weight of 255.28 g/mol, XLogP of 0.71, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-amino-6-methyl-5-nitropyrimidin-4-yl)amino]-3-methylbutan-1-ol is sourced from PubChem (CID 114045293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).