4-N,4-N-diethyl-1-N-(4-pyrrolidin-1-ylpyrimidin-2-yl)benzene-1,4-diamine

C18H25N5 — CID 112883943

IUPAC4-N,4-N-diethyl-1-N-(4-pyrrolidin-1-ylpyrimidin-2-yl)benzene-1,4-diamine
SMILESCCN(CC)c1ccc(Nc2nccc(N3CCCC3)n2)cc1
InChIInChI=1S/C18H25N5/c1-3-22(4-2)16-9-7-15(8-10-16)20-18-19-12-11-17(21-18)23-13-5-6-14-23/h7-12H,3-6,13-14H2,1-2H3,(H,19,20,21)
InChIKeyRHNVRKMHZWUXGX-UHFFFAOYSA-N
MW311.43 g/mol
LogP3.67
Rot. Bonds6

About 4-N,4-N-diethyl-1-N-(4-pyrrolidin-1-ylpyrimidin-2-yl)benzene-1,4-diamine

4-N,4-N-diethyl-1-N-(4-pyrrolidin-1-ylpyrimidin-2-yl)benzene-1,4-diamine (PubChem CID 112883943) has the molecular formula C18H25N5 and a molecular weight of 311.43 g/mol. Its IUPAC name is 4-N,4-N-diethyl-1-N-(4-pyrrolidin-1-ylpyrimidin-2-yl)benzene-1,4-diamine.

Molecular Properties

Compound Name4-N,4-N-diethyl-1-N-(4-pyrrolidin-1-ylpyrimidin-2-yl)benzene-1,4-diamine
PubChem CID112883943
Molecular FormulaC18H25N5
Molecular Weight311.43 g/mol
Exact Mass311.21
IUPAC Name4-N,4-N-diethyl-1-N-(4-pyrrolidin-1-ylpyrimidin-2-yl)benzene-1,4-diamine
SMILESCCN(CC)c1ccc(Nc2nccc(N3CCCC3)n2)cc1
InChIInChI=1S/C18H25N5/c1-3-22(4-2)16-9-7-15(8-10-16)20-18-19-12-11-17(21-18)23-13-5-6-14-23/h7-12H,3-6,13-14H2,1-2H3,(H,19,20,21)
InChIKeyRHNVRKMHZWUXGX-UHFFFAOYSA-N
XLogP3.67
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

4-N,4-N-diethyl-1-N-(4-piperidin-1-ylpyrimidin-2-yl)benzene-1,4-diamine
CID 112884574
4-N,4-N-diethyl-1-N-(4-morpholin-4-ylpyrimidin-2-yl)benzene-1,4-diamine
CID 112886496
4-(4-ethylpiperazin-1-yl)-N-(4-pyrrolidin-1-ylphenyl)pyrimidin-2-amine
CID 112888331
N-[4-[3-(diethylamino)propoxy]phenyl]-4-piperidin-1-ylpyrimidin-2-amine
CID 142745751
4-(azepan-1-yl)-N-(4-bromophenyl)pyrimidin-2-amine
CID 112901564
2-N-[4-(diethylamino)phenyl]-4-N,4-N-dipropylpyrimidine-2,4-diamine
CID 112901225
4-(azepan-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine
CID 112901579
4-(azepan-1-yl)-N-(3,5-dimethylphenyl)pyrimidin-2-amine
CID 112901537
4-(4-ethylpiperazin-1-yl)-N-(4-methylphenyl)pyrimidin-2-amine
CID 112888270
N-(3,4-difluorophenyl)-4-pyrrolidin-1-ylpyrimidin-2-amine
CID 112883986
N-(4-phenylmethoxyphenyl)-4-piperidin-1-ylpyrimidin-2-amine
CID 112884582
1-N-[4-(4-benzylpiperidin-1-yl)pyrimidin-2-yl]-4-N,4-N-dimethylbenzene-1,4-diamine
CID 112900775

Frequently Asked Questions

What is the IUPAC name of 4-N,4-N-diethyl-1-N-(4-pyrrolidin-1-ylpyrimidin-2-yl)benzene-1,4-diamine?
The IUPAC name of 4-N,4-N-diethyl-1-N-(4-pyrrolidin-1-ylpyrimidin-2-yl)benzene-1,4-diamine (CID 112883943) is 4-N,4-N-diethyl-1-N-(4-pyrrolidin-1-ylpyrimidin-2-yl)benzene-1,4-diamine.
What is the SMILES notation for 4-N,4-N-diethyl-1-N-(4-pyrrolidin-1-ylpyrimidin-2-yl)benzene-1,4-diamine?
The canonical SMILES for 4-N,4-N-diethyl-1-N-(4-pyrrolidin-1-ylpyrimidin-2-yl)benzene-1,4-diamine is CCN(CC)c1ccc(Nc2nccc(N3CCCC3)n2)cc1.
What is the InChIKey of 4-N,4-N-diethyl-1-N-(4-pyrrolidin-1-ylpyrimidin-2-yl)benzene-1,4-diamine?
The InChIKey is RHNVRKMHZWUXGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5/c1-3-22(4-2)16-9-7-15(8-10-16)20-18-19-12-11-17(21-18)23-13-5-6-14-23/h7-12H,3-6,13-14H2,1-2H3,(H,19,20,21).
What are the key properties of 4-N,4-N-diethyl-1-N-(4-pyrrolidin-1-ylpyrimidin-2-yl)benzene-1,4-diamine?
4-N,4-N-diethyl-1-N-(4-pyrrolidin-1-ylpyrimidin-2-yl)benzene-1,4-diamine has a molecular weight of 311.43 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,4-N-diethyl-1-N-(4-pyrrolidin-1-ylpyrimidin-2-yl)benzene-1,4-diamine is sourced from PubChem (CID 112883943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).