1-(1,3-benzodioxol-5-yl)-3-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]urea

C19H24N6O4 — CID 121075692

IUPAC1-(1,3-benzodioxol-5-yl)-3-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]urea
SMILESCc1cc(N2CCOCC2)nc(NCCNC(=O)Nc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C19H24N6O4/c1-13-10-17(25-6-8-27-9-7-25)24-18(22-13)20-4-5-21-19(26)23-14-2-3-15-16(11-14)29-12-28-15/h2-3,10-11H,4-9,12H2,1H3,(H,20,22,24)(H2,21,23,26)
InChIKeyPDNKNVCATXAKJN-UHFFFAOYSA-N
MW400.44 g/mol
LogP1.58
Rot. Bonds6

About 1-(1,3-benzodioxol-5-yl)-3-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]urea

1-(1,3-benzodioxol-5-yl)-3-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]urea (PubChem CID 121075692) has the molecular formula C19H24N6O4 and a molecular weight of 400.44 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]urea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]urea
PubChem CID121075692
Molecular FormulaC19H24N6O4
Molecular Weight400.44 g/mol
Exact Mass400.19
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]urea
SMILESCc1cc(N2CCOCC2)nc(NCCNC(=O)Nc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C19H24N6O4/c1-13-10-17(25-6-8-27-9-7-25)24-18(22-13)20-4-5-21-19(26)23-14-2-3-15-16(11-14)29-12-28-15/h2-3,10-11H,4-9,12H2,1H3,(H,20,22,24)(H2,21,23,26)
InChIKeyPDNKNVCATXAKJN-UHFFFAOYSA-N
XLogP1.58
TPSA109.87 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-(3-chloro-4-methylphenyl)-3-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]urea
CID 121075689
1-(2-ethylphenyl)-3-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]urea
CID 121075703
1-(1,3-benzodioxol-5-yl)-3-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]urea
CID 121074987
2-(1,3-benzodioxol-5-yl)-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]acetamide
CID 122294929
2-methyl-N-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]propanamide
CID 121075210
N-(1,3-benzodioxol-5-yl)-4-[2-(ethylamino)-6-methylpyrimidin-4-yl]piperazine-1-carboxamide
CID 50946417
N-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]benzamide
CID 121075218
4-(dimethylamino)-N-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]benzamide
CID 122295171
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)methyl]urea
CID 91967527
N-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]naphthalene-2-carboxamide
CID 121075246
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]urea
CID 122317727
N-(1,3-benzodioxol-5-yl)-4-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 50947655

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]urea?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]urea (CID 121075692) is 1-(1,3-benzodioxol-5-yl)-3-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]urea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]urea?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]urea is Cc1cc(N2CCOCC2)nc(NCCNC(=O)Nc2ccc3c(c2)OCO3)n1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]urea?
The InChIKey is PDNKNVCATXAKJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6O4/c1-13-10-17(25-6-8-27-9-7-25)24-18(22-13)20-4-5-21-19(26)23-14-2-3-15-16(11-14)29-12-28-15/h2-3,10-11H,4-9,12H2,1H3,(H,20,22,24)(H2,21,23,26).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]urea?
1-(1,3-benzodioxol-5-yl)-3-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]urea has a molecular weight of 400.44 g/mol, XLogP of 1.58, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-3-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]urea is sourced from PubChem (CID 121075692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).