2-[3-[3-[4-(aminomethyl)phenyl]-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]ethylurea

C22H24N6O3 — CID 123192601

IUPAC2-[3-[3-[4-(aminomethyl)phenyl]-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]ethylurea
SMILESNCc1ccc(N2C=C3C=C(c4cccc(OCCNC(N)=O)c4)NC3NC2=O)cc1
InChIInChI=1S/C22H24N6O3/c23-12-14-4-6-17(7-5-14)28-13-16-11-19(26-20(16)27-22(28)30)15-2-1-3-18(10-15)31-9-8-25-21(24)29/h1-7,10-11,13,20,26H,8-9,12,23H2,(H,27,30)(H3,24,25,29)
InChIKeyLSPBOZZVAJIVPM-UHFFFAOYSA-N
MW420.47 g/mol
LogP1.58
Rot. Bonds7

About 2-[3-[3-[4-(aminomethyl)phenyl]-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]ethylurea

2-[3-[3-[4-(aminomethyl)phenyl]-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]ethylurea (PubChem CID 123192601) has the molecular formula C22H24N6O3 and a molecular weight of 420.47 g/mol. Its IUPAC name is 2-[3-[3-[4-(aminomethyl)phenyl]-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]ethylurea.

Molecular Properties

Compound Name2-[3-[3-[4-(aminomethyl)phenyl]-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]ethylurea
PubChem CID123192601
Molecular FormulaC22H24N6O3
Molecular Weight420.47 g/mol
Exact Mass420.19
IUPAC Name2-[3-[3-[4-(aminomethyl)phenyl]-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]ethylurea
SMILESNCc1ccc(N2C=C3C=C(c4cccc(OCCNC(N)=O)c4)NC3NC2=O)cc1
InChIInChI=1S/C22H24N6O3/c23-12-14-4-6-17(7-5-14)28-13-16-11-19(26-20(16)27-22(28)30)15-2-1-3-18(10-15)31-9-8-25-21(24)29/h1-7,10-11,13,20,26H,8-9,12,23H2,(H,27,30)(H3,24,25,29)
InChIKeyLSPBOZZVAJIVPM-UHFFFAOYSA-N
XLogP1.58
TPSA134.74 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 51.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-[3-[(2R)-3-amino-2-fluoropropoxy]phenyl]-3-[4-(aminomethyl)phenyl]-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-2-one
CID 123733272
3-[4-(aminomethyl)phenyl]-6-[2-(3-hydroxypropoxy)phenyl]-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-2-one
CID 123164067
6-[3-(4-aminobutyl)-5-(trifluoromethyl)phenyl]-3-[4-[(3-aminopropylamino)methyl]phenyl]-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-2-one
CID 123686571
4-[2-oxo-3-[3-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]phenyl]-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-ylbenzenesulfonamide
CID 123412223
2-[2-[3-[4-(aminomethyl)-2-[2-(diaminomethylideneamino)ethoxy]phenyl]phenoxy]ethyl]guanidine
CID 11531116
1-[2-[3-[4-(aminomethyl)-2-[2-[(N,N'-dimethylcarbamimidoyl)amino]ethoxy]phenyl]phenoxy]ethyl]-2,3-dimethylguanidine;2-[2-[3-[2-[2-(diaminomethylideneamino)ethoxy]-4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]phenoxy]ethyl]guanidine;1-[2-[3-[2-[2-[(N,N'-dimethylcarbamimidoyl)amino]ethoxy]-4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]phenoxy]ethyl]-2,3-dimethylguanidine
CID 91222303
N-[2-(3-aminophenoxy)ethyl]cyclopropanecarboxamide
CID 39244343
6-[3-(2-aminoethoxy)phenyl]-3-[4-(aminomethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one
CID 66581629
tert-butyl N-[2-[3-(2-aminoethoxy)phenoxy]ethyl]carbamate
CID 156819756
tert-butyl N-[N'-[2-[3-[4-(aminomethyl)-2-[2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethoxy]phenyl]phenoxy]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 11650738
N-[3-[3-(3-aminophenyl)phenoxy]propyl]acetamide
CID 162362116
4-(aminomethyl)-N-[2-(3,5-dimethoxyphenoxy)ethyl]benzamide;hydrochloride
CID 119345843

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[4-(aminomethyl)phenyl]-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]ethylurea?
The IUPAC name of 2-[3-[3-[4-(aminomethyl)phenyl]-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]ethylurea (CID 123192601) is 2-[3-[3-[4-(aminomethyl)phenyl]-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]ethylurea.
What is the SMILES notation for 2-[3-[3-[4-(aminomethyl)phenyl]-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]ethylurea?
The canonical SMILES for 2-[3-[3-[4-(aminomethyl)phenyl]-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]ethylurea is NCc1ccc(N2C=C3C=C(c4cccc(OCCNC(N)=O)c4)NC3NC2=O)cc1.
What is the InChIKey of 2-[3-[3-[4-(aminomethyl)phenyl]-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]ethylurea?
The InChIKey is LSPBOZZVAJIVPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O3/c23-12-14-4-6-17(7-5-14)28-13-16-11-19(26-20(16)27-22(28)30)15-2-1-3-18(10-15)31-9-8-25-21(24)29/h1-7,10-11,13,20,26H,8-9,12,23H2,(H,27,30)(H3,24,25,29).
What are the key properties of 2-[3-[3-[4-(aminomethyl)phenyl]-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]ethylurea?
2-[3-[3-[4-(aminomethyl)phenyl]-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]ethylurea has a molecular weight of 420.47 g/mol, XLogP of 1.58, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[4-(aminomethyl)phenyl]-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]ethylurea is sourced from PubChem (CID 123192601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).