6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-methyl-4-N-(piperidin-4-ylmethyl)pyrimidine-4,6-diamine;tert-butyl formate

C24H35N5O4 — CID 174713442

IUPAC6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-methyl-4-N-(piperidin-4-ylmethyl)pyrimidine-4,6-diamine;tert-butyl formate
SMILESCC(C)(C)OC=O.CN(CC1CCNCC1)c1cc(NCc2ccc3c(c2)OCO3)ncn1
InChIInChI=1S/C19H25N5O2.C5H10O2/c1-24(11-14-4-6-20-7-5-14)19-9-18(22-12-23-19)21-10-15-2-3-16-17(8-15)26-13-25-16;1-5(2,3)7-4-6/h2-3,8-9,12,14,20H,4-7,10-11,13H2,1H3,(H,21,22,23);4H,1-3H3
InChIKeyCZOPLMIPXODAIR-UHFFFAOYSA-N
MW457.58 g/mol
LogP3.21
Rot. Bonds7

About 6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-methyl-4-N-(piperidin-4-ylmethyl)pyrimidine-4,6-diamine;tert-butyl formate

6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-methyl-4-N-(piperidin-4-ylmethyl)pyrimidine-4,6-diamine;tert-butyl formate (PubChem CID 174713442) has the molecular formula C24H35N5O4 and a molecular weight of 457.58 g/mol. Its IUPAC name is 6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-methyl-4-N-(piperidin-4-ylmethyl)pyrimidine-4,6-diamine;tert-butyl formate.

Molecular Properties

Compound Name6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-methyl-4-N-(piperidin-4-ylmethyl)pyrimidine-4,6-diamine;tert-butyl formate
PubChem CID174713442
Molecular FormulaC24H35N5O4
Molecular Weight457.58 g/mol
Exact Mass457.27
IUPAC Name6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-methyl-4-N-(piperidin-4-ylmethyl)pyrimidine-4,6-diamine;tert-butyl formate
SMILESCC(C)(C)OC=O.CN(CC1CCNCC1)c1cc(NCc2ccc3c(c2)OCO3)ncn1
InChIInChI=1S/C19H25N5O2.C5H10O2/c1-24(11-14-4-6-20-7-5-14)19-9-18(22-12-23-19)21-10-15-2-3-16-17(8-15)26-13-25-16;1-5(2,3)7-4-6/h2-3,8-9,12,14,20H,4-7,10-11,13H2,1H3,(H,21,22,23);4H,1-3H3
InChIKeyCZOPLMIPXODAIR-UHFFFAOYSA-N
XLogP3.21
TPSA97.84 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.58
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl formate;4-N-methyl-6-N-(4-methylsulfonylphenyl)-4-N-(piperidin-4-ylmethyl)pyrimidine-4,6-diamine
CID 174704950
6-N-[2-(2-fluorophenoxy)ethyl]-4-N-methyl-4-N-(piperidin-4-ylmethyl)pyrimidine-4,6-diamine
CID 151226842
N-(1,3-benzodioxol-5-ylmethyl)-6-ethylpyrimidin-4-amine
CID 55131031
6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-[(3,4-dimethoxyphenyl)methyl]pyrimidine-4,6-diamine
CID 112860350
6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-cyclohexylpyrimidine-4,6-diamine
CID 112856206
4-N-(1,3-benzodioxol-5-yl)-6-N-(1,3-benzodioxol-5-ylmethyl)pyrimidine-4,6-diamine
CID 112860435
N,N-dimethyl-4-[[6-[methyl(piperidin-4-ylmethyl)amino]pyrimidin-4-yl]amino]benzenesulfonamide
CID 174704766
6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-[4-(dimethylamino)phenyl]pyrimidine-4,6-diamine
CID 112860429
4-N-(1,3-benzodioxol-5-ylmethyl)-6-N-[2-(4-methoxyphenoxy)ethyl]pyrimidine-4,6-diamine
CID 112860359
4-(1,3-benzodioxol-5-ylmethyl)piperidine
CID 17039498
N-(1,3-benzodioxol-5-ylmethyl)pyrimidin-4-amine
CID 62907156
4-N-(cyclopropylmethyl)-4-N-methyl-6-N-propylpyrimidine-4,6-diamine
CID 80796879

Frequently Asked Questions

What is the IUPAC name of 6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-methyl-4-N-(piperidin-4-ylmethyl)pyrimidine-4,6-diamine;tert-butyl formate?
The IUPAC name of 6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-methyl-4-N-(piperidin-4-ylmethyl)pyrimidine-4,6-diamine;tert-butyl formate (CID 174713442) is 6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-methyl-4-N-(piperidin-4-ylmethyl)pyrimidine-4,6-diamine;tert-butyl formate.
What is the SMILES notation for 6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-methyl-4-N-(piperidin-4-ylmethyl)pyrimidine-4,6-diamine;tert-butyl formate?
The canonical SMILES for 6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-methyl-4-N-(piperidin-4-ylmethyl)pyrimidine-4,6-diamine;tert-butyl formate is CC(C)(C)OC=O.CN(CC1CCNCC1)c1cc(NCc2ccc3c(c2)OCO3)ncn1.
What is the InChIKey of 6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-methyl-4-N-(piperidin-4-ylmethyl)pyrimidine-4,6-diamine;tert-butyl formate?
The InChIKey is CZOPLMIPXODAIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O2.C5H10O2/c1-24(11-14-4-6-20-7-5-14)19-9-18(22-12-23-19)21-10-15-2-3-16-17(8-15)26-13-25-16;1-5(2,3)7-4-6/h2-3,8-9,12,14,20H,4-7,10-11,13H2,1H3,(H,21,22,23);4H,1-3H3.
What are the key properties of 6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-methyl-4-N-(piperidin-4-ylmethyl)pyrimidine-4,6-diamine;tert-butyl formate?
6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-methyl-4-N-(piperidin-4-ylmethyl)pyrimidine-4,6-diamine;tert-butyl formate has a molecular weight of 457.58 g/mol, XLogP of 3.21, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-methyl-4-N-(piperidin-4-ylmethyl)pyrimidine-4,6-diamine;tert-butyl formate is sourced from PubChem (CID 174713442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).