N-[6-(3-aminophenyl)pyrimidin-4-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine

C18H27N5 — CID 117091031

IUPACN-[6-(3-aminophenyl)pyrimidin-4-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine
SMILESCC(C)N(CCNc1cc(-c2cccc(N)c2)ncn1)C(C)C
InChIInChI=1S/C18H27N5/c1-13(2)23(14(3)4)9-8-20-18-11-17(21-12-22-18)15-6-5-7-16(19)10-15/h5-7,10-14H,8-9,19H2,1-4H3,(H,20,21,22)
InChIKeyPSBWMSNLTDOQFT-UHFFFAOYSA-N
MW313.45 g/mol
LogP3.26
Rot. Bonds7

About N-[6-(3-aminophenyl)pyrimidin-4-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine

N-[6-(3-aminophenyl)pyrimidin-4-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine (PubChem CID 117091031) has the molecular formula C18H27N5 and a molecular weight of 313.45 g/mol. Its IUPAC name is N-[6-(3-aminophenyl)pyrimidin-4-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine.

Molecular Properties

Compound NameN-[6-(3-aminophenyl)pyrimidin-4-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine
PubChem CID117091031
Molecular FormulaC18H27N5
Molecular Weight313.45 g/mol
Exact Mass313.23
IUPAC NameN-[6-(3-aminophenyl)pyrimidin-4-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine
SMILESCC(C)N(CCNc1cc(-c2cccc(N)c2)ncn1)C(C)C
InChIInChI=1S/C18H27N5/c1-13(2)23(14(3)4)9-8-20-18-11-17(21-12-22-18)15-6-5-7-16(19)10-15/h5-7,10-14H,8-9,19H2,1-4H3,(H,20,21,22)
InChIKeyPSBWMSNLTDOQFT-UHFFFAOYSA-N
XLogP3.26
TPSA67.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.45
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[6-(3-aminophenyl)pyrimidin-4-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine?
The IUPAC name of N-[6-(3-aminophenyl)pyrimidin-4-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine (CID 117091031) is N-[6-(3-aminophenyl)pyrimidin-4-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine.
What is the SMILES notation for N-[6-(3-aminophenyl)pyrimidin-4-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine?
The canonical SMILES for N-[6-(3-aminophenyl)pyrimidin-4-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine is CC(C)N(CCNc1cc(-c2cccc(N)c2)ncn1)C(C)C.
What is the InChIKey of N-[6-(3-aminophenyl)pyrimidin-4-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine?
The InChIKey is PSBWMSNLTDOQFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5/c1-13(2)23(14(3)4)9-8-20-18-11-17(21-12-22-18)15-6-5-7-16(19)10-15/h5-7,10-14H,8-9,19H2,1-4H3,(H,20,21,22).
What are the key properties of N-[6-(3-aminophenyl)pyrimidin-4-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine?
N-[6-(3-aminophenyl)pyrimidin-4-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine has a molecular weight of 313.45 g/mol, XLogP of 3.26, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(3-aminophenyl)pyrimidin-4-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine is sourced from PubChem (CID 117091031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).