4-chloro-3-N-(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)benzene-1,3-diamine

C12H10ClN5O — CID 63276877

IUPAC4-chloro-3-N-(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)benzene-1,3-diamine
SMILESCc1noc2ncnc(Nc3cc(N)ccc3Cl)c12
InChIInChI=1S/C12H10ClN5O/c1-6-10-11(15-5-16-12(10)19-18-6)17-9-4-7(14)2-3-8(9)13/h2-5H,14H2,1H3,(H,15,16,17)
InChIKeyVVHCAEDNJXQUFF-UHFFFAOYSA-N
MW275.70 g/mol
LogP2.91
Rot. Bonds2

About 4-chloro-3-N-(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)benzene-1,3-diamine

4-chloro-3-N-(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)benzene-1,3-diamine (PubChem CID 63276877) has the molecular formula C12H10ClN5O and a molecular weight of 275.70 g/mol. Its IUPAC name is 4-chloro-3-N-(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)benzene-1,3-diamine.

Molecular Properties

Compound Name4-chloro-3-N-(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)benzene-1,3-diamine
PubChem CID63276877
Molecular FormulaC12H10ClN5O
Molecular Weight275.70 g/mol
Exact Mass275.06
IUPAC Name4-chloro-3-N-(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)benzene-1,3-diamine
SMILESCc1noc2ncnc(Nc3cc(N)ccc3Cl)c12
InChIInChI=1S/C12H10ClN5O/c1-6-10-11(15-5-16-12(10)19-18-6)17-9-4-7(14)2-3-8(9)13/h2-5H,14H2,1H3,(H,15,16,17)
InChIKeyVVHCAEDNJXQUFF-UHFFFAOYSA-N
XLogP2.91
TPSA89.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.70
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-(3-chlorophenyl)-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
CID 20924668
N-[(4-aminophenyl)methyl]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
CID 116650493
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
CID 46359455
N-(3-fluorophenyl)-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
CID 20924757
4-N-(2-chloro-5-fluorophenyl)-5-methylpyrimidine-4,6-diamine
CID 107531796
4-chloro-3-N-(2,6-dimethyl-4-pyridinyl)benzene-1,3-diamine
CID 114272209
4-N-(5-bromo-2-chlorophenyl)-5-propan-2-ylpyrimidine-4,6-diamine
CID 80825284
4-chloro-3-N-(6-methylsulfanylpyrimidin-4-yl)benzene-1,3-diamine
CID 106973176
4-chloro-3-N-pyrimidin-2-ylbenzene-1,3-diamine
CID 61013625
4-chloro-3-N-(3-methylquinolin-2-yl)benzene-1,3-diamine
CID 63229476
N-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
CID 99844656
5-bromo-4-N-(2-chloro-5-methoxyphenyl)pyrimidine-4,6-diamine
CID 114072136

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-N-(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)benzene-1,3-diamine?
The IUPAC name of 4-chloro-3-N-(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)benzene-1,3-diamine (CID 63276877) is 4-chloro-3-N-(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)benzene-1,3-diamine.
What is the SMILES notation for 4-chloro-3-N-(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)benzene-1,3-diamine?
The canonical SMILES for 4-chloro-3-N-(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)benzene-1,3-diamine is Cc1noc2ncnc(Nc3cc(N)ccc3Cl)c12.
What is the InChIKey of 4-chloro-3-N-(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)benzene-1,3-diamine?
The InChIKey is VVHCAEDNJXQUFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN5O/c1-6-10-11(15-5-16-12(10)19-18-6)17-9-4-7(14)2-3-8(9)13/h2-5H,14H2,1H3,(H,15,16,17).
What are the key properties of 4-chloro-3-N-(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)benzene-1,3-diamine?
4-chloro-3-N-(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)benzene-1,3-diamine has a molecular weight of 275.70 g/mol, XLogP of 2.91, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-N-(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)benzene-1,3-diamine is sourced from PubChem (CID 63276877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).