4,6-dichloro-5-(2-methoxy-3-methylbut-2-enyl)-2-[(4-nitrophenyl)methyl]pyrimidine

C17H17Cl2N3O3 — CID 143084014

IUPAC4,6-dichloro-5-(2-methoxy-3-methylbut-2-enyl)-2-[(4-nitrophenyl)methyl]pyrimidine
SMILESCOC(Cc1c(Cl)nc(Cc2ccc([N+](=O)[O-])cc2)nc1Cl)=C(C)C
InChIInChI=1S/C17H17Cl2N3O3/c1-10(2)14(25-3)9-13-16(18)20-15(21-17(13)19)8-11-4-6-12(7-5-11)22(23)24/h4-7H,8-9H2,1-3H3
InChIKeyBCLNUNPDDDZJTN-UHFFFAOYSA-N
MW382.25 g/mol
LogP4.77
Rot. Bonds6

About 4,6-dichloro-5-(2-methoxy-3-methylbut-2-enyl)-2-[(4-nitrophenyl)methyl]pyrimidine

4,6-dichloro-5-(2-methoxy-3-methylbut-2-enyl)-2-[(4-nitrophenyl)methyl]pyrimidine (PubChem CID 143084014) has the molecular formula C17H17Cl2N3O3 and a molecular weight of 382.25 g/mol. Its IUPAC name is 4,6-dichloro-5-(2-methoxy-3-methylbut-2-enyl)-2-[(4-nitrophenyl)methyl]pyrimidine.

Molecular Properties

Compound Name4,6-dichloro-5-(2-methoxy-3-methylbut-2-enyl)-2-[(4-nitrophenyl)methyl]pyrimidine
PubChem CID143084014
Molecular FormulaC17H17Cl2N3O3
Molecular Weight382.25 g/mol
Exact Mass381.06
IUPAC Name4,6-dichloro-5-(2-methoxy-3-methylbut-2-enyl)-2-[(4-nitrophenyl)methyl]pyrimidine
SMILESCOC(Cc1c(Cl)nc(Cc2ccc([N+](=O)[O-])cc2)nc1Cl)=C(C)C
InChIInChI=1S/C17H17Cl2N3O3/c1-10(2)14(25-3)9-13-16(18)20-15(21-17(13)19)8-11-4-6-12(7-5-11)22(23)24/h4-7H,8-9H2,1-3H3
InChIKeyBCLNUNPDDDZJTN-UHFFFAOYSA-N
XLogP4.77
TPSA78.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.25
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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

6-chloro-N-(2,2-dimethoxyethyl)-2-[(4-nitrophenyl)methyl]pyrimidin-4-amine
CID 174505277
2,4-bis[(4-nitrophenyl)methyl]-6-propan-2-yl-1,3,5-triazine
CID 163509706
methyl 2-[4-butanimidoyl-6-methyl-2-[(4-nitrophenyl)methyl]pyrimidin-5-yl]acetate
CID 174491447
N-methyl-2-(4-nitrophenyl)acetamide
CID 3389164
1-chloro-2-[(4-methoxyphenyl)methyl]-4-nitrobenzene;methane
CID 159735063
[2-[(4-nitrophenyl)methyl]-4,6-bis(sulfanylmethyl)pyrimidin-5-yl] propanoate
CID 87142261
methyl (2R)-2-(methylamino)-3-(4-nitrophenyl)propanoate
CID 134856926
methyl 2-[2-[(4-nitrophenyl)methyl]imidazol-1-yl]propanoate
CID 82560980
5-chloro-6-methyl-3-[(4-nitrophenyl)methyl]-1,4-oxazin-2-one
CID 58112575
[4-[(4-nitrophenyl)methyl]phenyl]methanol
CID 118428999
N-(2-chloro-3-pyridinyl)-2-(4-nitrophenyl)acetamide
CID 5216204
ethane;methyl (2S)-2-amino-3-(4-nitrophenyl)propanoate
CID 142012617

Frequently Asked Questions

What is the IUPAC name of 4,6-dichloro-5-(2-methoxy-3-methylbut-2-enyl)-2-[(4-nitrophenyl)methyl]pyrimidine?
The IUPAC name of 4,6-dichloro-5-(2-methoxy-3-methylbut-2-enyl)-2-[(4-nitrophenyl)methyl]pyrimidine (CID 143084014) is 4,6-dichloro-5-(2-methoxy-3-methylbut-2-enyl)-2-[(4-nitrophenyl)methyl]pyrimidine.
What is the SMILES notation for 4,6-dichloro-5-(2-methoxy-3-methylbut-2-enyl)-2-[(4-nitrophenyl)methyl]pyrimidine?
The canonical SMILES for 4,6-dichloro-5-(2-methoxy-3-methylbut-2-enyl)-2-[(4-nitrophenyl)methyl]pyrimidine is COC(Cc1c(Cl)nc(Cc2ccc([N+](=O)[O-])cc2)nc1Cl)=C(C)C.
What is the InChIKey of 4,6-dichloro-5-(2-methoxy-3-methylbut-2-enyl)-2-[(4-nitrophenyl)methyl]pyrimidine?
The InChIKey is BCLNUNPDDDZJTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl2N3O3/c1-10(2)14(25-3)9-13-16(18)20-15(21-17(13)19)8-11-4-6-12(7-5-11)22(23)24/h4-7H,8-9H2,1-3H3.
What are the key properties of 4,6-dichloro-5-(2-methoxy-3-methylbut-2-enyl)-2-[(4-nitrophenyl)methyl]pyrimidine?
4,6-dichloro-5-(2-methoxy-3-methylbut-2-enyl)-2-[(4-nitrophenyl)methyl]pyrimidine has a molecular weight of 382.25 g/mol, XLogP of 4.77, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dichloro-5-(2-methoxy-3-methylbut-2-enyl)-2-[(4-nitrophenyl)methyl]pyrimidine is sourced from PubChem (CID 143084014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).