6-methyl-5-[4-[4-(2-morpholin-4-ylethoxyiminomethyl)phenyl]piperazin-1-yl]pyrimidine-2,4-diamine

C22H32N8O2 — CID 85050931

IUPAC6-methyl-5-[4-[4-(2-morpholin-4-ylethoxyiminomethyl)phenyl]piperazin-1-yl]pyrimidine-2,4-diamine
SMILESCc1nc(N)nc(N)c1N1CCN(c2ccc(C=NOCCN3CCOCC3)cc2)CC1
InChIInChI=1S/C22H32N8O2/c1-17-20(21(23)27-22(24)26-17)30-8-6-29(7-9-30)19-4-2-18(3-5-19)16-25-32-15-12-28-10-13-31-14-11-28/h2-5,16H,6-15H2,1H3,(H4,23,24,26,27)
InChIKeyKIIWQDDURKGLQK-UHFFFAOYSA-N
MW440.55 g/mol
LogP0.96
Rot. Bonds7

About 6-methyl-5-[4-[4-(2-morpholin-4-ylethoxyiminomethyl)phenyl]piperazin-1-yl]pyrimidine-2,4-diamine

6-methyl-5-[4-[4-(2-morpholin-4-ylethoxyiminomethyl)phenyl]piperazin-1-yl]pyrimidine-2,4-diamine (PubChem CID 85050931) has the molecular formula C22H32N8O2 and a molecular weight of 440.55 g/mol. Its IUPAC name is 6-methyl-5-[4-[4-(2-morpholin-4-ylethoxyiminomethyl)phenyl]piperazin-1-yl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-methyl-5-[4-[4-(2-morpholin-4-ylethoxyiminomethyl)phenyl]piperazin-1-yl]pyrimidine-2,4-diamine
PubChem CID85050931
Molecular FormulaC22H32N8O2
Molecular Weight440.55 g/mol
Exact Mass440.26
IUPAC Name6-methyl-5-[4-[4-(2-morpholin-4-ylethoxyiminomethyl)phenyl]piperazin-1-yl]pyrimidine-2,4-diamine
SMILESCc1nc(N)nc(N)c1N1CCN(c2ccc(C=NOCCN3CCOCC3)cc2)CC1
InChIInChI=1S/C22H32N8O2/c1-17-20(21(23)27-22(24)26-17)30-8-6-29(7-9-30)19-4-2-18(3-5-19)16-25-32-15-12-28-10-13-31-14-11-28/h2-5,16H,6-15H2,1H3,(H4,23,24,26,27)
InChIKeyKIIWQDDURKGLQK-UHFFFAOYSA-N
XLogP0.96
TPSA118.36 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.55
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-1-(4-hydrazinylphenyl)-N-(2-morpholin-4-ylethoxy)methanimine
CID 58265610
1-(4-hydrazinylphenyl)-N-(2-morpholin-4-ylethoxy)methanimine;hydrochloride
CID 87290774
3-[4-(2-morpholin-4-ylethoxyiminomethyl)phenyl]prop-2-enoic acid
CID 173100165
(E)-N-(2-aminophenyl)-3-[4-(2-morpholin-4-ylethoxyiminomethyl)phenyl]prop-2-enamide;hydrochloride
CID 140526726
(E)-N-hydroxy-3-[3-[(E)-2-morpholin-4-ylethoxyiminomethyl]phenyl]prop-2-enamide
CID 44592024
(E)-N-hydroxy-3-[3-(2-morpholin-4-ylethoxyiminomethyl)phenyl]prop-2-enamide;hydrochloride
CID 86761195
1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-morpholin-4-ylpropan-1-one
CID 110688472
(Z)-N-[[11,12-dimethyl-10-(2-morpholin-4-ylethyl)-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]methoxy]-1-phenylmethanimine
CID 29057368
N-[(2-chlorophenyl)methoxy]-1-(4-morpholin-4-ylphenyl)methanimine
CID 78766659
N-[1-(4-chlorophenyl)ethyl]-2-[(E)-(4-morpholin-4-ylphenyl)methylideneamino]oxyacetamide
CID 78836405
N-ethyl-2-[(E)-(4-morpholin-4-ylphenyl)methylideneamino]oxy-N-naphthalen-1-ylacetamide
CID 78766692
ethyl N-[4-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]phenyl]carbamate
CID 110292016

Frequently Asked Questions

What is the IUPAC name of 6-methyl-5-[4-[4-(2-morpholin-4-ylethoxyiminomethyl)phenyl]piperazin-1-yl]pyrimidine-2,4-diamine?
The IUPAC name of 6-methyl-5-[4-[4-(2-morpholin-4-ylethoxyiminomethyl)phenyl]piperazin-1-yl]pyrimidine-2,4-diamine (CID 85050931) is 6-methyl-5-[4-[4-(2-morpholin-4-ylethoxyiminomethyl)phenyl]piperazin-1-yl]pyrimidine-2,4-diamine.
What is the SMILES notation for 6-methyl-5-[4-[4-(2-morpholin-4-ylethoxyiminomethyl)phenyl]piperazin-1-yl]pyrimidine-2,4-diamine?
The canonical SMILES for 6-methyl-5-[4-[4-(2-morpholin-4-ylethoxyiminomethyl)phenyl]piperazin-1-yl]pyrimidine-2,4-diamine is Cc1nc(N)nc(N)c1N1CCN(c2ccc(C=NOCCN3CCOCC3)cc2)CC1.
What is the InChIKey of 6-methyl-5-[4-[4-(2-morpholin-4-ylethoxyiminomethyl)phenyl]piperazin-1-yl]pyrimidine-2,4-diamine?
The InChIKey is KIIWQDDURKGLQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N8O2/c1-17-20(21(23)27-22(24)26-17)30-8-6-29(7-9-30)19-4-2-18(3-5-19)16-25-32-15-12-28-10-13-31-14-11-28/h2-5,16H,6-15H2,1H3,(H4,23,24,26,27).
What are the key properties of 6-methyl-5-[4-[4-(2-morpholin-4-ylethoxyiminomethyl)phenyl]piperazin-1-yl]pyrimidine-2,4-diamine?
6-methyl-5-[4-[4-(2-morpholin-4-ylethoxyiminomethyl)phenyl]piperazin-1-yl]pyrimidine-2,4-diamine has a molecular weight of 440.55 g/mol, XLogP of 0.96, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-5-[4-[4-(2-morpholin-4-ylethoxyiminomethyl)phenyl]piperazin-1-yl]pyrimidine-2,4-diamine is sourced from PubChem (CID 85050931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).