2-N-[(2-cyclobutyloxyphenyl)methyl]-5-nitropyrimidine-2,4-diamine

C15H17N5O3 — CID 133308770

IUPAC2-N-[(2-cyclobutyloxyphenyl)methyl]-5-nitropyrimidine-2,4-diamine
SMILESNc1nc(NCc2ccccc2OC2CCC2)ncc1[N+](=O)[O-]
InChIInChI=1S/C15H17N5O3/c16-14-12(20(21)22)9-18-15(19-14)17-8-10-4-1-2-7-13(10)23-11-5-3-6-11/h1-2,4,7,9,11H,3,5-6,8H2,(H3,16,17,18,19)
InChIKeySKYHFEHOHJHEMK-UHFFFAOYSA-N
MW315.33 g/mol
LogP2.51
Rot. Bonds6

About 2-N-[(2-cyclobutyloxyphenyl)methyl]-5-nitropyrimidine-2,4-diamine

2-N-[(2-cyclobutyloxyphenyl)methyl]-5-nitropyrimidine-2,4-diamine (PubChem CID 133308770) has the molecular formula C15H17N5O3 and a molecular weight of 315.33 g/mol. Its IUPAC name is 2-N-[(2-cyclobutyloxyphenyl)methyl]-5-nitropyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[(2-cyclobutyloxyphenyl)methyl]-5-nitropyrimidine-2,4-diamine
PubChem CID133308770
Molecular FormulaC15H17N5O3
Molecular Weight315.33 g/mol
Exact Mass315.13
IUPAC Name2-N-[(2-cyclobutyloxyphenyl)methyl]-5-nitropyrimidine-2,4-diamine
SMILESNc1nc(NCc2ccccc2OC2CCC2)ncc1[N+](=O)[O-]
InChIInChI=1S/C15H17N5O3/c16-14-12(20(21)22)9-18-15(19-14)17-8-10-4-1-2-7-13(10)23-11-5-3-6-11/h1-2,4,7,9,11H,3,5-6,8H2,(H3,16,17,18,19)
InChIKeySKYHFEHOHJHEMK-UHFFFAOYSA-N
XLogP2.51
TPSA116.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 52.51
H-Bond Donors ≤ 52
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

2-N-[(2-fluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine
CID 47158286
2-N-[[2-(dimethylamino)phenyl]methyl]-5-nitropyrimidine-2,4-diamine
CID 86806521
N-[(2-cyclobutyloxyphenyl)methyl]-3-methylsulfonyl-4-nitroaniline
CID 133402069
2-N-[[4-methyl-2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-5-nitropyrimidine-2,4-diamine
CID 133347372
N-[(2-cyclobutyloxyphenyl)methyl]-4-(trifluoromethyl)pyrimidin-2-amine
CID 133308848
5-nitro-2-N-[(1-phenylcyclopentyl)methyl]pyrimidine-2,4-diamine
CID 60501528
5-nitro-2-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine
CID 56762955
2-N-[(4-bromophenyl)methyl]-5-nitropyrimidine-2,4-diamine
CID 133292911
N-[(2-cyclobutyloxyphenyl)methyl]pyrazin-2-amine
CID 133308784
N-[(2-cyclopentyloxyphenyl)methyl]aniline
CID 39366714
2-N-[(3,5-difluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine
CID 143177853
2-N-(2-anilinopropyl)-5-nitropyrimidine-2,4-diamine
CID 133346872

Frequently Asked Questions

What is the IUPAC name of 2-N-[(2-cyclobutyloxyphenyl)methyl]-5-nitropyrimidine-2,4-diamine?
The IUPAC name of 2-N-[(2-cyclobutyloxyphenyl)methyl]-5-nitropyrimidine-2,4-diamine (CID 133308770) is 2-N-[(2-cyclobutyloxyphenyl)methyl]-5-nitropyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[(2-cyclobutyloxyphenyl)methyl]-5-nitropyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[(2-cyclobutyloxyphenyl)methyl]-5-nitropyrimidine-2,4-diamine is Nc1nc(NCc2ccccc2OC2CCC2)ncc1[N+](=O)[O-].
What is the InChIKey of 2-N-[(2-cyclobutyloxyphenyl)methyl]-5-nitropyrimidine-2,4-diamine?
The InChIKey is SKYHFEHOHJHEMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5O3/c16-14-12(20(21)22)9-18-15(19-14)17-8-10-4-1-2-7-13(10)23-11-5-3-6-11/h1-2,4,7,9,11H,3,5-6,8H2,(H3,16,17,18,19).
What are the key properties of 2-N-[(2-cyclobutyloxyphenyl)methyl]-5-nitropyrimidine-2,4-diamine?
2-N-[(2-cyclobutyloxyphenyl)methyl]-5-nitropyrimidine-2,4-diamine has a molecular weight of 315.33 g/mol, XLogP of 2.51, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(2-cyclobutyloxyphenyl)methyl]-5-nitropyrimidine-2,4-diamine is sourced from PubChem (CID 133308770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).